N-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-1-methylpyrrole-2-carboxamide

C15H13N3O2S2 — CID 2098159

IUPACN-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)NC(=O)CSc1nc2ccccc2s1
InChIInChI=1S/C15H13N3O2S2/c1-18-8-4-6-11(18)14(20)17-13(19)9-21-15-16-10-5-2-3-7-12(10)22-15/h2-8H,9H2,1H3,(H,17,19,20)
InChIKeyWBNDJQAEQQGCPK-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.68
Rot. Bonds4

About N-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-1-methylpyrrole-2-carboxamide

N-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-1-methylpyrrole-2-carboxamide (PubChem CID 2098159) has the molecular formula C15H13N3O2S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-1-methylpyrrole-2-carboxamide
PubChem CID2098159
Molecular FormulaC15H13N3O2S2
Molecular Weight331.42 g/mol
Exact Mass331.04
IUPAC NameN-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)NC(=O)CSc1nc2ccccc2s1
InChIInChI=1S/C15H13N3O2S2/c1-18-8-4-6-11(18)14(20)17-13(19)9-21-15-16-10-5-2-3-7-12(10)22-15/h2-8H,9H2,1H3,(H,17,19,20)
InChIKeyWBNDJQAEQQGCPK-UHFFFAOYSA-N
XLogP2.68
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pyridine-2-carboxamide
CID 2091523
(2S)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide
CID 44454943
5-(1,3-benzothiazol-2-yl)-N-propylthiophene-2-carboxamide
CID 2452036
N-[(1S)-5-amino-1-(1,3-benzothiazole-2-carbonyl)pentyl]thiazole-2-carboxamide
CID 121250183
N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]pyridine-2-carboxamide
CID 121250251
N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,3-thiazole-5-carboxamide
CID 121250297
[4-(1,3-Benzothiazol-2-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 9238439
1-ethyl-N-(2-(methylthio)benzo[d]thiazol-6-yl)-1H-pyrazole-3-carboxamide
CID 42138530
4-methyl-N-phenylpyrrolo[3,2-d][1,3]thiazole-5-carboxamide
CID 137634581
3-(1,3-Benzothiazol-2-YL)-N-{[2-(2-methoxyethyl)-1-oxo-1H,2H,3H,4H-pyrrolo[1,2-A]pyrazin-3-YL]methyl}propanamide
CID 91909693
2-(Benzo[d]thiazol-2-ylthio)-1-(1h-pyrrol-2-yl)ethan-1-one
CID 2117320
4-[5-(1,3-Benzothiazol-2-yl)thiophene-2-carbonyl]piperazin-2-one
CID 31096197

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-1-methylpyrrole-2-carboxamide (CID 2098159) is N-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-1-methylpyrrole-2-carboxamide is Cn1cccc1C(=O)NC(=O)CSc1nc2ccccc2s1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is WBNDJQAEQQGCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S2/c1-18-8-4-6-11(18)14(20)17-13(19)9-21-15-16-10-5-2-3-7-12(10)22-15/h2-8H,9H2,1H3,(H,17,19,20).
What are the key properties of N-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-1-methylpyrrole-2-carboxamide?
N-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 331.42 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 2098159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).