[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] benzoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] piperidine-4-carboxylate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] propanoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] propan-2-yl carbonate

C79H64N16O26S5 — CID 159919040

IUPAC[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] benzoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] piperidine-4-carboxylate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] propanoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] propan-2-yl carbonate
SMILESCC(C)OC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1.CCC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1.O=C(/C=C/c1ccccc1)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1.O=C(Nc1ncc([N+](=O)[O-])s1)c1ccccc1OC(=O)C1CCNCC1.O=C(Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1)c1ccccc1
InChIInChI=1S/C19H13N3O5S.C17H11N3O5S.C16H16N4O5S.C14H13N3O6S.C13H11N3O5S/c23-17(11-10-13-6-2-1-3-7-13)27-15-9-5-4-8-14(15)18(24)21-19-20-12-16(28-19)22(25)26;21-15(19-17-18-10-14(26-17)20(23)24)12-8-4-5-9-13(12)25-16(22)11-6-2-1-3-7-11;21-14(19-16-18-9-13(26-16)20(23)24)11-3-1-2-4-12(11)25-15(22)10-5-7-17-8-6-10;1-8(2)22-14(19)23-10-6-4-3-5-9(10)12(18)16-13-15-7-11(24-13)17(20)21;1-2-11(17)21-9-6-4-3-5-8(9)12(18)15-13-14-7-10(22-13)16(19)20/h1-12H,(H,20,21,24);1-10H,(H,18,19,21);1-4,9-10,17H,5-8H2,(H,18,19,21);3-8H,1-2H3,(H,15,16,18);3-7H,2H2,1H3,(H,14,15,18)/b11-10+;;;;
InChIKeyNYDWSFYSGVXEBU-RKKUYNIKSA-N
MW1813.80 g/mol
LogP15.50
Rot. Bonds26

About [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] benzoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] piperidine-4-carboxylate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] propanoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] propan-2-yl carbonate

[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] benzoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] piperidine-4-carboxylate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] propanoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] propan-2-yl carbonate (PubChem CID 159919040) has the molecular formula C79H64N16O26S5 and a molecular weight of 1813.80 g/mol. Its IUPAC name is [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] benzoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] piperidine-4-carboxylate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] propanoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] propan-2-yl carbonate.

Molecular Properties

Compound Name[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] benzoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] piperidine-4-carboxylate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] propanoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] propan-2-yl carbonate
PubChem CID159919040
Molecular FormulaC79H64N16O26S5
Molecular Weight1813.80 g/mol
Exact Mass1812.28
IUPAC Name[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] benzoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] piperidine-4-carboxylate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] propanoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] propan-2-yl carbonate
SMILESCC(C)OC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1.CCC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1.O=C(/C=C/c1ccccc1)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1.O=C(Nc1ncc([N+](=O)[O-])s1)c1ccccc1OC(=O)C1CCNCC1.O=C(Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1)c1ccccc1
InChIInChI=1S/C19H13N3O5S.C17H11N3O5S.C16H16N4O5S.C14H13N3O6S.C13H11N3O5S/c23-17(11-10-13-6-2-1-3-7-13)27-15-9-5-4-8-14(15)18(24)21-19-20-12-16(28-19)22(25)26;21-15(19-17-18-10-14(26-17)20(23)24)12-8-4-5-9-13(12)25-16(22)11-6-2-1-3-7-11;21-14(19-16-18-9-13(26-16)20(23)24)11-3-1-2-4-12(11)25-15(22)10-5-7-17-8-6-10;1-8(2)22-14(19)23-10-6-4-3-5-9(10)12(18)16-13-15-7-11(24-13)17(20)21;1-2-11(17)21-9-6-4-3-5-8(9)12(18)15-13-14-7-10(22-13)16(19)20/h1-12H,(H,20,21,24);1-10H,(H,18,19,21);1-4,9-10,17H,5-8H2,(H,18,19,21);3-8H,1-2H3,(H,15,16,18);3-7H,2H2,1H3,(H,14,15,18)/b11-10+;;;;
InChIKeyNYDWSFYSGVXEBU-RKKUYNIKSA-N
XLogP15.50
TPSA578.41 Ų
H-Bond Donors6
H-Bond Acceptors37
Rotatable Bonds26
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001813.80
LogP ≤ 515.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] benzoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] piperidine-4-carboxylate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] propanoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] propan-2-yl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] benzoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] piperidine-4-carboxylate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] propanoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] propan-2-yl carbonate?
The IUPAC name of [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] benzoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] piperidine-4-carboxylate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] propanoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] propan-2-yl carbonate (CID 159919040) is [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] benzoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] piperidine-4-carboxylate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] propanoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] propan-2-yl carbonate.
What is the SMILES notation for [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] benzoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] piperidine-4-carboxylate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] propanoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] propan-2-yl carbonate?
The canonical SMILES for [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] benzoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] piperidine-4-carboxylate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] propanoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] propan-2-yl carbonate is CC(C)OC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1.CCC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1.O=C(/C=C/c1ccccc1)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1.O=C(Nc1ncc([N+](=O)[O-])s1)c1ccccc1OC(=O)C1CCNCC1.O=C(Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1)c1ccccc1.
What is the InChIKey of [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] benzoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] piperidine-4-carboxylate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] propanoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] propan-2-yl carbonate?
The InChIKey is NYDWSFYSGVXEBU-RKKUYNIKSA-N. The full InChI is InChI=1S/C19H13N3O5S.C17H11N3O5S.C16H16N4O5S.C14H13N3O6S.C13H11N3O5S/c23-17(11-10-13-6-2-1-3-7-13)27-15-9-5-4-8-14(15)18(24)21-19-20-12-16(28-19)22(25)26;21-15(19-17-18-10-14(26-17)20(23)24)12-8-4-5-9-13(12)25-16(22)11-6-2-1-3-7-11;21-14(19-16-18-9-13(26-16)20(23)24)11-3-1-2-4-12(11)25-15(22)10-5-7-17-8-6-10;1-8(2)22-14(19)23-10-6-4-3-5-9(10)12(18)16-13-15-7-11(24-13)17(20)21;1-2-11(17)21-9-6-4-3-5-8(9)12(18)15-13-14-7-10(22-13)16(19)20/h1-12H,(H,20,21,24);1-10H,(H,18,19,21);1-4,9-10,17H,5-8H2,(H,18,19,21);3-8H,1-2H3,(H,15,16,18);3-7H,2H2,1H3,(H,14,15,18)/b11-10+;;;;.
What are the key properties of [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] benzoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] piperidine-4-carboxylate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] propanoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] propan-2-yl carbonate?
[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] benzoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] piperidine-4-carboxylate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] propanoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] propan-2-yl carbonate has a molecular weight of 1813.80 g/mol, XLogP of 15.50, 26 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] benzoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] piperidine-4-carboxylate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] propanoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] propan-2-yl carbonate is sourced from PubChem (CID 159919040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).