N-(1,3-benzothiazol-6-yl)-3-chloro-1-benzothiophene-2-carboxamide

C16H9ClN2OS2 — CID 16803998

IUPACN-(1,3-benzothiazol-6-yl)-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc2ncsc2c1)c1sc2ccccc2c1Cl
InChIInChI=1S/C16H9ClN2OS2/c17-14-10-3-1-2-4-12(10)22-15(14)16(20)19-9-5-6-11-13(7-9)21-8-18-11/h1-8H,(H,19,20)
InChIKeyXMZDYYLSEJOBFM-UHFFFAOYSA-N
MW344.85 g/mol
LogP5.42
Rot. Bonds2

About N-(1,3-benzothiazol-6-yl)-3-chloro-1-benzothiophene-2-carboxamide

N-(1,3-benzothiazol-6-yl)-3-chloro-1-benzothiophene-2-carboxamide (PubChem CID 16803998) has the molecular formula C16H9ClN2OS2 and a molecular weight of 344.85 g/mol. Its IUPAC name is N-(1,3-benzothiazol-6-yl)-3-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-6-yl)-3-chloro-1-benzothiophene-2-carboxamide
PubChem CID16803998
Molecular FormulaC16H9ClN2OS2
Molecular Weight344.85 g/mol
Exact Mass343.98
IUPAC NameN-(1,3-benzothiazol-6-yl)-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc2ncsc2c1)c1sc2ccccc2c1Cl
InChIInChI=1S/C16H9ClN2OS2/c17-14-10-3-1-2-4-12(10)22-15(14)16(20)19-9-5-6-11-13(7-9)21-8-18-11/h1-8H,(H,19,20)
InChIKeyXMZDYYLSEJOBFM-UHFFFAOYSA-N
XLogP5.42
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.85
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(1,3-benzothiazol-6-yl)-2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenylpropanamide; 2,2,2-trifluoroacetic acid
CID 11190304
2,2,2-trifluoroacetic acid; N-(1,3-benzothiazol-6-yl)-2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenylpropanamide
CID 11271039
N-(3-chlorophenyl)-1,3-benzothiazole-6-carboxamide
CID 712463
N-(4-chlorophenyl)-1,3-benzothiazole-6-carboxamide
CID 712465
N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
CID 2729277
(2S)-N-(1,3-benzothiazol-6-yl)-2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenylpropanamide; 2,2,2-trifluoroacetic acid
CID 23646270
5-chloro-N-(2-methyl-1,3-benzothiazol-6-yl)thiophene-2-carboxamide
CID 775360
5-chloro-N-(2-(methylthio)benzo[d]thiazol-6-yl)thiophene-2-carboxamide
CID 959048
N-(3-chlorophenyl)-2-{[6-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl}acetamide
CID 3933321
3-Chloro-N-(2-{[2-oxo-2-(pyrrolidin-1-YL)ethyl]sulfanyl}-1,3-benzothiazol-6-YL)benzamide
CID 16015621
4-Chloro-N-(2-{[2-(2,3-dihydro-1H-indol-1-YL)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-YL)benzamide
CID 16015683
5-ethyl-4-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)thiophene-2-carboxamide
CID 4787220

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-6-yl)-3-chloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-6-yl)-3-chloro-1-benzothiophene-2-carboxamide (CID 16803998) is N-(1,3-benzothiazol-6-yl)-3-chloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-6-yl)-3-chloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-6-yl)-3-chloro-1-benzothiophene-2-carboxamide is O=C(Nc1ccc2ncsc2c1)c1sc2ccccc2c1Cl.
What is the InChIKey of N-(1,3-benzothiazol-6-yl)-3-chloro-1-benzothiophene-2-carboxamide?
The InChIKey is XMZDYYLSEJOBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN2OS2/c17-14-10-3-1-2-4-12(10)22-15(14)16(20)19-9-5-6-11-13(7-9)21-8-18-11/h1-8H,(H,19,20).
What are the key properties of N-(1,3-benzothiazol-6-yl)-3-chloro-1-benzothiophene-2-carboxamide?
N-(1,3-benzothiazol-6-yl)-3-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 344.85 g/mol, XLogP of 5.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-6-yl)-3-chloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 16803998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).