3-chloro-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide

C18H9Cl3N2OS2 — CID 5221339

IUPAC3-chloro-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1nc(-c2ccc(Cl)cc2Cl)cs1)c1sc2ccccc2c1Cl
InChIInChI=1S/C18H9Cl3N2OS2/c19-9-5-6-10(12(20)7-9)13-8-25-18(22-13)23-17(24)16-15(21)11-3-1-2-4-14(11)26-16/h1-8H,(H,22,23,24)
InChIKeyPVBWLJWWZXTWFU-UHFFFAOYSA-N
MW439.78 g/mol
LogP7.24
Rot. Bonds3

About 3-chloro-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide

3-chloro-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 5221339) has the molecular formula C18H9Cl3N2OS2 and a molecular weight of 439.78 g/mol. Its IUPAC name is 3-chloro-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID5221339
Molecular FormulaC18H9Cl3N2OS2
Molecular Weight439.78 g/mol
Exact Mass437.92
IUPAC Name3-chloro-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1nc(-c2ccc(Cl)cc2Cl)cs1)c1sc2ccccc2c1Cl
InChIInChI=1S/C18H9Cl3N2OS2/c19-9-5-6-10(12(20)7-9)13-8-25-18(22-13)23-17(24)16-15(21)11-3-1-2-4-14(11)26-16/h1-8H,(H,22,23,24)
InChIKeyPVBWLJWWZXTWFU-UHFFFAOYSA-N
XLogP7.24
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.78
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide
CID 1358970
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3-chloro-1-benzothiophene-2-carboxamide
CID 26894026
N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-chloro-1-benzothiophene-2-carboxamide
CID 17463764
2-(5-chlorothiophen-2-yl)-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide
CID 3445405
2,2,2-trichloro-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 4674763
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(2-methylphenyl)quinoline-4-carboxamide
CID 3517701
2-(2,4-dichlorophenyl)-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide
CID 5072505
4-acetamido-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzamide
CID 4844502
2-(4-chlorophenyl)-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 1290422
3-chloro-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 3403024
3,6-dichloro-N-naphthalen-1-yl-1-benzothiophene-2-carboxamide
CID 3114628
3-amino-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-4,5,6-trimethylthieno[2,3-b]pyridine-2-carboxamide
CID 23743020

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide (CID 5221339) is 3-chloro-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide is O=C(Nc1nc(-c2ccc(Cl)cc2Cl)cs1)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is PVBWLJWWZXTWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl3N2OS2/c19-9-5-6-10(12(20)7-9)13-8-25-18(22-13)23-17(24)16-15(21)11-3-1-2-4-14(11)26-16/h1-8H,(H,22,23,24).
What are the key properties of 3-chloro-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 439.78 g/mol, XLogP of 7.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 5221339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).