4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-1H-pyrrole-2-carboxamide

C12H7ClFN3OS — CID 18126537

IUPAC4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1nc2ccc(F)cc2s1)c1cc(Cl)c[nH]1
InChIInChI=1S/C12H7ClFN3OS/c13-6-3-9(15-5-6)11(18)17-12-16-8-2-1-7(14)4-10(8)19-12/h1-5,15H,(H,16,17,18)
InChIKeyLNZDBXJORDUKQL-UHFFFAOYSA-N
MW295.73 g/mol
LogP3.67
Rot. Bonds2

About 4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-1H-pyrrole-2-carboxamide

4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-1H-pyrrole-2-carboxamide (PubChem CID 18126537) has the molecular formula C12H7ClFN3OS and a molecular weight of 295.73 g/mol. Its IUPAC name is 4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-1H-pyrrole-2-carboxamide
PubChem CID18126537
Molecular FormulaC12H7ClFN3OS
Molecular Weight295.73 g/mol
Exact Mass295.00
IUPAC Name4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1nc2ccc(F)cc2s1)c1cc(Cl)c[nH]1
InChIInChI=1S/C12H7ClFN3OS/c13-6-3-9(15-5-6)11(18)17-12-16-8-2-1-7(14)4-10(8)19-12/h1-5,15H,(H,16,17,18)
InChIKeyLNZDBXJORDUKQL-UHFFFAOYSA-N
XLogP3.67
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide
CID 2109067
4-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 739315
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 7565106
N-(6-chloro-1,3-benzothiazol-2-yl)-2,3,4,5,6-pentafluorobenzamide
CID 5136272
4-fluoro-N-(6-hydroxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide
CID 75154398
2,4-dichloro-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 1391844
N-(6-fluoro-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 4228851
N-(6-chloro-1,3-benzothiazol-2-yl)-4-fluoro-3-sulfanylbenzamide
CID 107020053
N-(6-acetamido-1,3-benzothiazol-2-yl)-4-acetyl-1H-pyrrole-2-carboxamide
CID 134036840
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylprop-2-enamide
CID 108739014
2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 17244819
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(methylsulfonylmethyl)benzamide
CID 8006451

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-1H-pyrrole-2-carboxamide (CID 18126537) is 4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-1H-pyrrole-2-carboxamide is O=C(Nc1nc2ccc(F)cc2s1)c1cc(Cl)c[nH]1.
What is the InChIKey of 4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-1H-pyrrole-2-carboxamide?
The InChIKey is LNZDBXJORDUKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClFN3OS/c13-6-3-9(15-5-6)11(18)17-12-16-8-2-1-7(14)4-10(8)19-12/h1-5,15H,(H,16,17,18).
What are the key properties of 4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-1H-pyrrole-2-carboxamide?
4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-1H-pyrrole-2-carboxamide has a molecular weight of 295.73 g/mol, XLogP of 3.67, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 18126537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).