ethyl N-[2-(imidazo[2,1-b][1,3]benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate;2-morpholin-4-ylethyl 2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carboxylate;prop-2-enyl N-[[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-hydroxymethyl]carbamate;[2-(trifluoromethyl)phenyl]methyl 3-[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-3-oxopropanoate;[2-(trifluoromethyl)phenyl]methyl 3-oxo-3-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophen-3-yl]propanoate

C99H77F6N15O20S10 — CID 161345956

About ethyl N-[2-(imidazo[2,1-b][1,3]benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate;2-morpholin-4-ylethyl 2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carboxylate;prop-2-enyl N-[[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-hydroxymethyl]carbamate;[2-(trifluoromethyl)phenyl]methyl 3-[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-3-oxopropanoate;[2-(trifluoromethyl)phenyl]methyl 3-oxo-3-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophen-3-yl]propanoate

ethyl N-[2-(imidazo[2,1-b][1,3]benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate;2-morpholin-4-ylethyl 2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carboxylate;prop-2-enyl N-[[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-hydroxymethyl]carbamate;[2-(trifluoromethyl)phenyl]methyl 3-[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-3-oxopropanoate;[2-(trifluoromethyl)phenyl]methyl 3-oxo-3-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophen-3-yl]propanoate (PubChem CID 161345956) has the molecular formula C99H77F6N15O20S10 and a molecular weight of 2231.45 g/mol. Its IUPAC name is ethyl N-[2-(imidazo[2,1-b][1,3]benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate;2-morpholin-4-ylethyl 2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carboxylate;prop-2-enyl N-[[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-hydroxymethyl]carbamate;[2-(trifluoromethyl)phenyl]methyl 3-[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-3-oxopropanoate;[2-(trifluoromethyl)phenyl]methyl 3-oxo-3-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophen-3-yl]propanoate.

Molecular Properties

• Compound Name: ethyl N-[2-(imidazo[2,1-b][1,3]benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate;2-morpholin-4-ylethyl 2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carboxylate;prop-2-enyl N-[[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-hydroxymethyl]carbamate;[2-(trifluoromethyl)phenyl]methyl 3-[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-3-oxopropanoate;[2-(trifluoromethyl)phenyl]methyl 3-oxo-3-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophen-3-yl]propanoate
• PubChem CID: 161345956
• Molecular Formula: C99H77F6N15O20S10
• Molecular Weight: 2231.45 g/mol
• Exact Mass: 2229.26
• IUPAC Name: ethyl N-[2-(imidazo[2,1-b][1,3]benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate;2-morpholin-4-ylethyl 2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carboxylate;prop-2-enyl N-[[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-hydroxymethyl]carbamate;[2-(trifluoromethyl)phenyl]methyl 3-[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-3-oxopropanoate;[2-(trifluoromethyl)phenyl]methyl 3-oxo-3-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophen-3-yl]propanoate
• SMILES: C=CCOC(=O)NC(O)c1ccsc1NC(=O)c1nc2ccccc2s1.CCOC(=O)NC(=O)c1ccsc1NC(=O)c1cn2c(n1)sc1ccccc12.O=C(CC(=O)c1ccsc1NC(=O)c1nc2ccccc2s1)OCc1ccccc1C(F)(F)F.O=C(CC(=O)c1ccsc1NC(=O)c1nc2cnccc2s1)OCc1ccccc1C(F)(F)F.O=C(Nc1sccc1C(=O)OCCN1CCOCC1)c1nc2ccccc2s1
• InChI: InChI=1S/C23H15F3N2O4S2.C22H14F3N3O4S2.C19H19N3O4S2.C18H14N4O4S2.C17H15N3O4S2/c24-23(25,26)15-6-2-1-5-13(15)12-32-19(30)11-17(29)14-9-10-33-21(14)28-20(31)22-27-16-7-3-4-8-18(16)34-22;23-22(24,25)14-4-2-1-3-12(14)11-32-18(30)9-16(29)13-6-8-33-20(13)28-19(31)21-27-15-10-26-7-5-17(15)34-21;23-16(18-20-14-3-1-2-4-15(14)28-18)21-17-13(5-12-27-17)19(24)26-11-8-22-6-9-25-10-7-22;1-2-26-18(25)21-14(23)10-7-8-27-16(10)20-15(24)11-9-22-12-5-3-4-6-13(12)28-17(22)19-11;1-2-8-24-17(23)20-13(21)10-7-9-25-15(10)19-14(22)16-18-11-5-3-4-6-12(11)26-16/h1-10H,11-12H2,(H,28,31);1-8,10H,9,11H2,(H,28,31);1-5,12H,6-11H2,(H,21,23);3-9H,2H2,1H3,(H,20,24)(H,21,23,25);2-7,9,13,21H,1,8H2,(H,19,22)(H,20,23)
• InChIKey: VNHFFZDZKARERG-UHFFFAOYSA-N
• XLogP: 21.65
• TPSA: 466.72 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 38
• Rotatable Bonds: 30
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2231.45
LogP ≤ 5	21.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(imidazo[2,1-b][1,3]benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate;2-morpholin-4-ylethyl 2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carboxylate;prop-2-enyl N-[[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-hydroxymethyl]carbamate;[2-(trifluoromethyl)phenyl]methyl 3-[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-3-oxopropanoate;[2-(trifluoromethyl)phenyl]methyl 3-oxo-3-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophen-3-yl]propanoate?

The IUPAC name of ethyl N-[2-(imidazo[2,1-b][1,3]benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate;2-morpholin-4-ylethyl 2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carboxylate;prop-2-enyl N-[[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-hydroxymethyl]carbamate;[2-(trifluoromethyl)phenyl]methyl 3-[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-3-oxopropanoate;[2-(trifluoromethyl)phenyl]methyl 3-oxo-3-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophen-3-yl]propanoate (CID 161345956) is ethyl N-[2-(imidazo[2,1-b][1,3]benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate;2-morpholin-4-ylethyl 2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carboxylate;prop-2-enyl N-[[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-hydroxymethyl]carbamate;[2-(trifluoromethyl)phenyl]methyl 3-[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-3-oxopropanoate;[2-(trifluoromethyl)phenyl]methyl 3-oxo-3-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophen-3-yl]propanoate.

What is the SMILES notation for ethyl N-[2-(imidazo[2,1-b][1,3]benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate;2-morpholin-4-ylethyl 2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carboxylate;prop-2-enyl N-[[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-hydroxymethyl]carbamate;[2-(trifluoromethyl)phenyl]methyl 3-[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-3-oxopropanoate;[2-(trifluoromethyl)phenyl]methyl 3-oxo-3-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophen-3-yl]propanoate?

The canonical SMILES for ethyl N-[2-(imidazo[2,1-b][1,3]benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate;2-morpholin-4-ylethyl 2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carboxylate;prop-2-enyl N-[[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-hydroxymethyl]carbamate;[2-(trifluoromethyl)phenyl]methyl 3-[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-3-oxopropanoate;[2-(trifluoromethyl)phenyl]methyl 3-oxo-3-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophen-3-yl]propanoate is C=CCOC(=O)NC(O)c1ccsc1NC(=O)c1nc2ccccc2s1.CCOC(=O)NC(=O)c1ccsc1NC(=O)c1cn2c(n1)sc1ccccc12.O=C(CC(=O)c1ccsc1NC(=O)c1nc2ccccc2s1)OCc1ccccc1C(F)(F)F.O=C(CC(=O)c1ccsc1NC(=O)c1nc2cnccc2s1)OCc1ccccc1C(F)(F)F.O=C(Nc1sccc1C(=O)OCCN1CCOCC1)c1nc2ccccc2s1.

What is the InChIKey of ethyl N-[2-(imidazo[2,1-b][1,3]benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate;2-morpholin-4-ylethyl 2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carboxylate;prop-2-enyl N-[[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-hydroxymethyl]carbamate;[2-(trifluoromethyl)phenyl]methyl 3-[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-3-oxopropanoate;[2-(trifluoromethyl)phenyl]methyl 3-oxo-3-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophen-3-yl]propanoate?

The InChIKey is VNHFFZDZKARERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N2O4S2.C22H14F3N3O4S2.C19H19N3O4S2.C18H14N4O4S2.C17H15N3O4S2/c24-23(25,26)15-6-2-1-5-13(15)12-32-19(30)11-17(29)14-9-10-33-21(14)28-20(31)22-27-16-7-3-4-8-18(16)34-22;23-22(24,25)14-4-2-1-3-12(14)11-32-18(30)9-16(29)13-6-8-33-20(13)28-19(31)21-27-15-10-26-7-5-17(15)34-21;23-16(18-20-14-3-1-2-4-15(14)28-18)21-17-13(5-12-27-17)19(24)26-11-8-22-6-9-25-10-7-22;1-2-26-18(25)21-14(23)10-7-8-27-16(10)20-15(24)11-9-22-12-5-3-4-6-13(12)28-17(22)19-11;1-2-8-24-17(23)20-13(21)10-7-9-25-15(10)19-14(22)16-18-11-5-3-4-6-12(11)26-16/h1-10H,11-12H2,(H,28,31);1-8,10H,9,11H2,(H,28,31);1-5,12H,6-11H2,(H,21,23);3-9H,2H2,1H3,(H,20,24)(H,21,23,25);2-7,9,13,21H,1,8H2,(H,19,22)(H,20,23).

What are the key properties of ethyl N-[2-(imidazo[2,1-b][1,3]benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate;2-morpholin-4-ylethyl 2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carboxylate;prop-2-enyl N-[[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-hydroxymethyl]carbamate;[2-(trifluoromethyl)phenyl]methyl 3-[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-3-oxopropanoate;[2-(trifluoromethyl)phenyl]methyl 3-oxo-3-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophen-3-yl]propanoate?

ethyl N-[2-(imidazo[2,1-b][1,3]benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate;2-morpholin-4-ylethyl 2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carboxylate;prop-2-enyl N-[[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-hydroxymethyl]carbamate;[2-(trifluoromethyl)phenyl]methyl 3-[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-3-oxopropanoate;[2-(trifluoromethyl)phenyl]methyl 3-oxo-3-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophen-3-yl]propanoate has a molecular weight of 2231.45 g/mol, XLogP of 21.65, 30 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[2-(imidazo[2,1-b][1,3]benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate;2-morpholin-4-ylethyl 2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carboxylate;prop-2-enyl N-[[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-hydroxymethyl]carbamate;[2-(trifluoromethyl)phenyl]methyl 3-[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-3-oxopropanoate;[2-(trifluoromethyl)phenyl]methyl 3-oxo-3-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophen-3-yl]propanoate is sourced from PubChem (CID 161345956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).