2-chloro-N-[(1-propan-2-ylpyrrol-2-yl)methyl]-1,3-benzothiazole-6-carboxamide

C16H16ClN3OS — CID 100788064

IUPAC2-chloro-N-[(1-propan-2-ylpyrrol-2-yl)methyl]-1,3-benzothiazole-6-carboxamide
SMILESCC(C)n1cccc1CNC(=O)c1ccc2nc(Cl)sc2c1
InChIInChI=1S/C16H16ClN3OS/c1-10(2)20-7-3-4-12(20)9-18-15(21)11-5-6-13-14(8-11)22-16(17)19-13/h3-8,10H,9H2,1-2H3,(H,18,21)
InChIKeyPYGTYRLKZMCRRL-UHFFFAOYSA-N
MW333.84 g/mol
LogP4.26
Rot. Bonds4

About 2-chloro-N-[(1-propan-2-ylpyrrol-2-yl)methyl]-1,3-benzothiazole-6-carboxamide

2-chloro-N-[(1-propan-2-ylpyrrol-2-yl)methyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 100788064) has the molecular formula C16H16ClN3OS and a molecular weight of 333.84 g/mol. Its IUPAC name is 2-chloro-N-[(1-propan-2-ylpyrrol-2-yl)methyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[(1-propan-2-ylpyrrol-2-yl)methyl]-1,3-benzothiazole-6-carboxamide
PubChem CID100788064
Molecular FormulaC16H16ClN3OS
Molecular Weight333.84 g/mol
Exact Mass333.07
IUPAC Name2-chloro-N-[(1-propan-2-ylpyrrol-2-yl)methyl]-1,3-benzothiazole-6-carboxamide
SMILESCC(C)n1cccc1CNC(=O)c1ccc2nc(Cl)sc2c1
InChIInChI=1S/C16H16ClN3OS/c1-10(2)20-7-3-4-12(20)9-18-15(21)11-5-6-13-14(8-11)22-16(17)19-13/h3-8,10H,9H2,1-2H3,(H,18,21)
InChIKeyPYGTYRLKZMCRRL-UHFFFAOYSA-N
XLogP4.26
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-(2-methoxyethyl)-N-[(1-propan-2-ylpyrrol-2-yl)methyl]-1,3-benzothiazole-6-carboxamide
CID 100788132
2-chloro-N-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-1,3-benzothiazole-5-carboxamide
CID 100788180
2-chloro-N-[(1R)-1-phenylethyl]-1,3-benzothiazole-6-carboxamide
CID 100787147
2-chloro-N-(1-methoxypropan-2-yl)-1,3-benzothiazole-6-carboxamide
CID 133167344
N-benzyl-2-methyl-1,3-benzothiazole-6-carboxamide
CID 3154693
2-chloro-N-(furan-2-ylmethyl)-1,3-benzothiazole-5-carboxamide
CID 100786923
2-chloro-N-cyclopentyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzothiazole-6-carboxamide
CID 100787805
2-chloro-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide
CID 100787891
2-chloro-1,3-benzothiazole-6-carboxylic acid;hydrochloride
CID 70181795
2-chloro-N-[3-(2-methoxyanilino)-3-oxopropyl]-1,3-benzothiazole-6-carboxamide
CID 100787501
N-[(4-chlorophenyl)methyl]-2-morpholin-4-yl-1,3-benzothiazole-6-carboxamide
CID 20889729
2-chloro-N-[3-[4-(dimethylamino)anilino]-3-oxopropyl]-1,3-benzothiazole-6-carboxamide
CID 100787369

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1-propan-2-ylpyrrol-2-yl)methyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-chloro-N-[(1-propan-2-ylpyrrol-2-yl)methyl]-1,3-benzothiazole-6-carboxamide (CID 100788064) is 2-chloro-N-[(1-propan-2-ylpyrrol-2-yl)methyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-chloro-N-[(1-propan-2-ylpyrrol-2-yl)methyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-chloro-N-[(1-propan-2-ylpyrrol-2-yl)methyl]-1,3-benzothiazole-6-carboxamide is CC(C)n1cccc1CNC(=O)c1ccc2nc(Cl)sc2c1.
What is the InChIKey of 2-chloro-N-[(1-propan-2-ylpyrrol-2-yl)methyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is PYGTYRLKZMCRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3OS/c1-10(2)20-7-3-4-12(20)9-18-15(21)11-5-6-13-14(8-11)22-16(17)19-13/h3-8,10H,9H2,1-2H3,(H,18,21).
What are the key properties of 2-chloro-N-[(1-propan-2-ylpyrrol-2-yl)methyl]-1,3-benzothiazole-6-carboxamide?
2-chloro-N-[(1-propan-2-ylpyrrol-2-yl)methyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 333.84 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1-propan-2-ylpyrrol-2-yl)methyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 100788064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).