N-(4-methyl-1,3-benzothiazol-2-yl)-2-pyrrol-1-ylacetamide

C14H13N3OS — CID 5309828

IUPACN-(4-methyl-1,3-benzothiazol-2-yl)-2-pyrrol-1-ylacetamide
SMILESCc1cccc2sc(NC(=O)Cn3cccc3)nc12
InChIInChI=1S/C14H13N3OS/c1-10-5-4-6-11-13(10)16-14(19-11)15-12(18)9-17-7-2-3-8-17/h2-8H,9H2,1H3,(H,15,16,18)
InChIKeyVBSQAXQRPWSQEY-UHFFFAOYSA-N
MW271.34 g/mol
LogP3.04
Rot. Bonds3

About N-(4-methyl-1,3-benzothiazol-2-yl)-2-pyrrol-1-ylacetamide

N-(4-methyl-1,3-benzothiazol-2-yl)-2-pyrrol-1-ylacetamide (PubChem CID 5309828) has the molecular formula C14H13N3OS and a molecular weight of 271.34 g/mol. Its IUPAC name is N-(4-methyl-1,3-benzothiazol-2-yl)-2-pyrrol-1-ylacetamide.

Molecular Properties

Compound NameN-(4-methyl-1,3-benzothiazol-2-yl)-2-pyrrol-1-ylacetamide
PubChem CID5309828
Molecular FormulaC14H13N3OS
Molecular Weight271.34 g/mol
Exact Mass271.08
IUPAC NameN-(4-methyl-1,3-benzothiazol-2-yl)-2-pyrrol-1-ylacetamide
SMILESCc1cccc2sc(NC(=O)Cn3cccc3)nc12
InChIInChI=1S/C14H13N3OS/c1-10-5-4-6-11-13(10)16-14(19-11)15-12(18)9-17-7-2-3-8-17/h2-8H,9H2,1H3,(H,15,16,18)
InChIKeyVBSQAXQRPWSQEY-UHFFFAOYSA-N
XLogP3.04
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 16032589
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CID 20823995
N-{6-[2-(Methylsulfanyl)pyrimidin-4-Yl]-1,3-Benzothiazol-2-Yl}acetamide
CID 25183031
N-[6-(Pyridin-3-Yl)-1,3-Benzothiazol-2-Yl]acetamide
CID 44481151
Metallo-|A-lactamase-IN-7
CID 162421325
N-(1,3-benzothiazol-2-yl)-2-(4-benzylpiperazin-1-yl)acetamide
CID 7709138
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 894110
N-(1,3-Benzothiazol-2-YL)-2-({1-[(4-methylphenyl)methyl]-1H-imidazol-2-YL}sulfanyl)acetamide
CID 7151039
3-(6-Methyl-1,3-benzothiazol-2-yl)-2-thioxoimidazolidin-4-one
CID 896091
N-(5-methyl-1,3-thiazol-2-yl)-1,3-benzothiazole-6-carboxamide
CID 2089599
2-[(2-methyl-1H-indol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 2153530
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CID 2444453

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)-2-pyrrol-1-ylacetamide?
The IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)-2-pyrrol-1-ylacetamide (CID 5309828) is N-(4-methyl-1,3-benzothiazol-2-yl)-2-pyrrol-1-ylacetamide.
What is the SMILES notation for N-(4-methyl-1,3-benzothiazol-2-yl)-2-pyrrol-1-ylacetamide?
The canonical SMILES for N-(4-methyl-1,3-benzothiazol-2-yl)-2-pyrrol-1-ylacetamide is Cc1cccc2sc(NC(=O)Cn3cccc3)nc12.
What is the InChIKey of N-(4-methyl-1,3-benzothiazol-2-yl)-2-pyrrol-1-ylacetamide?
The InChIKey is VBSQAXQRPWSQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS/c1-10-5-4-6-11-13(10)16-14(19-11)15-12(18)9-17-7-2-3-8-17/h2-8H,9H2,1H3,(H,15,16,18).
What are the key properties of N-(4-methyl-1,3-benzothiazol-2-yl)-2-pyrrol-1-ylacetamide?
N-(4-methyl-1,3-benzothiazol-2-yl)-2-pyrrol-1-ylacetamide has a molecular weight of 271.34 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1,3-benzothiazol-2-yl)-2-pyrrol-1-ylacetamide is sourced from PubChem (CID 5309828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).