methyl 3-[[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]amino]propanoate

C17H15N3O4S2 — CID 121464857

IUPACmethyl 3-[[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccsc1NC(=O)c1nc2ccccc2s1
InChIInChI=1S/C17H15N3O4S2/c1-24-13(21)6-8-18-14(22)10-7-9-25-16(10)20-15(23)17-19-11-4-2-3-5-12(11)26-17/h2-5,7,9H,6,8H2,1H3,(H,18,22)(H,20,23)
InChIKeyKCBNTXALSPPEEL-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.90
Rot. Bonds6

About methyl 3-[[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]amino]propanoate

methyl 3-[[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]amino]propanoate (PubChem CID 121464857) has the molecular formula C17H15N3O4S2 and a molecular weight of 389.46 g/mol. Its IUPAC name is methyl 3-[[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]amino]propanoate
PubChem CID121464857
Molecular FormulaC17H15N3O4S2
Molecular Weight389.46 g/mol
Exact Mass389.05
IUPAC Namemethyl 3-[[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccsc1NC(=O)c1nc2ccccc2s1
InChIInChI=1S/C17H15N3O4S2/c1-24-13(21)6-8-18-14(22)10-7-9-25-16(10)20-15(23)17-19-11-4-2-3-5-12(11)26-17/h2-5,7,9H,6,8H2,1H3,(H,18,22)(H,20,23)
InChIKeyKCBNTXALSPPEEL-UHFFFAOYSA-N
XLogP2.90
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]amino]propanoate with MolForge

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Related Compounds

N-[3-(ethylcarbamoylcarbamoyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide
CID 86582594
ethyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]sulfamate
CID 86582593
2-[ethyl(methyl)amino]ethyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate
CID 121467082
N-[3-(4-methylsulfonylpiperazine-1-carbonyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide
CID 121464850
N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide
CID 91814331
ethyl N-[2-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carbonyl]carbamate
CID 86581527
ethyl N-[2-[(6-chloro-[1,3]thiazolo[4,5-c]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate
CID 121464885
methyl 5-(1,3-benzothiazol-2-yl)pentanoate
CID 18002644
N-(4-methoxyphenyl)-1,3-benzothiazole-2-carboxamide
CID 724615
methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoate
CID 60699740
N-[3-(thiophene-2-carbonylamino)propyl]-1,3-benzothiazole-2-carboxamide
CID 30370193
N-phenyl-1,3-benzothiazole-2-carboxamide
CID 900706

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]amino]propanoate (CID 121464857) is methyl 3-[[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]amino]propanoate is COC(=O)CCNC(=O)c1ccsc1NC(=O)c1nc2ccccc2s1.
What is the InChIKey of methyl 3-[[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]amino]propanoate?
The InChIKey is KCBNTXALSPPEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S2/c1-24-13(21)6-8-18-14(22)10-7-9-25-16(10)20-15(23)17-19-11-4-2-3-5-12(11)26-17/h2-5,7,9H,6,8H2,1H3,(H,18,22)(H,20,23).
What are the key properties of methyl 3-[[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]amino]propanoate?
methyl 3-[[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]amino]propanoate has a molecular weight of 389.46 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]amino]propanoate is sourced from PubChem (CID 121464857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).