5-[2-(1-benzothiophen-3-yl)-1-chloroethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

C21H16ClN3OS2 — CID 71898410

IUPAC5-[2-(1-benzothiophen-3-yl)-1-chloroethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(CNC(=O)c2nnc(C(Cl)=Cc3csc4ccccc34)s2)cc1
InChIInChI=1S/C21H16ClN3OS2/c1-13-6-8-14(9-7-13)11-23-19(26)21-25-24-20(28-21)17(22)10-15-12-27-18-5-3-2-4-16(15)18/h2-10,12H,11H2,1H3,(H,23,26)
InChIKeyCBBYLBOLCJXCBN-UHFFFAOYSA-N
MW425.97 g/mol
LogP5.73
Rot. Bonds5

About 5-[2-(1-benzothiophen-3-yl)-1-chloroethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

5-[2-(1-benzothiophen-3-yl)-1-chloroethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 71898410) has the molecular formula C21H16ClN3OS2 and a molecular weight of 425.97 g/mol. Its IUPAC name is 5-[2-(1-benzothiophen-3-yl)-1-chloroethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[2-(1-benzothiophen-3-yl)-1-chloroethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID71898410
Molecular FormulaC21H16ClN3OS2
Molecular Weight425.97 g/mol
Exact Mass425.04
IUPAC Name5-[2-(1-benzothiophen-3-yl)-1-chloroethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(CNC(=O)c2nnc(C(Cl)=Cc3csc4ccccc34)s2)cc1
InChIInChI=1S/C21H16ClN3OS2/c1-13-6-8-14(9-7-13)11-23-19(26)21-25-24-20(28-21)17(22)10-15-12-27-18-5-3-2-4-16(15)18/h2-10,12H,11H2,1H3,(H,23,26)
InChIKeyCBBYLBOLCJXCBN-UHFFFAOYSA-N
XLogP5.73
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.97
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(Z)-2-(1-benzothiophen-3-yl)-1-chloroethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 75362414
5-[(Z)-1-chloro-2-(3-chlorophenyl)ethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46568824
5-[(Z)-2-(1-benzylpyrazol-4-yl)-1-chloroethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 35497358
5-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 35497357
5-[(Z)-1-chloro-2-(2-chlorophenyl)ethenyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46583754
5-[(Z)-1-chloro-2-[4-(difluoromethoxy)phenyl]ethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46568820
3-[4-[(Z)-2-chloro-2-[5-[(4-methylphenyl)methylcarbamoyl]-1,3,4-thiadiazol-2-yl]ethenyl]phenoxy]propanoic acid
CID 55727461
N-benzyl-5-[(Z)-1-chloro-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide
CID 24533884
5-[(Z)-2-(4-bromophenyl)-1-chloroethenyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46568796
N-benzyl-5-[(Z)-1-chloro-2-(4-methyl-3-nitrophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide
CID 24561794
5-[(Z)-2-(2-bromophenyl)-1-chloroethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46583733
N-benzyl-5-[(Z)-1-chloro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide
CID 24533898

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-benzothiophen-3-yl)-1-chloroethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[2-(1-benzothiophen-3-yl)-1-chloroethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 71898410) is 5-[2-(1-benzothiophen-3-yl)-1-chloroethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[2-(1-benzothiophen-3-yl)-1-chloroethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[2-(1-benzothiophen-3-yl)-1-chloroethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(CNC(=O)c2nnc(C(Cl)=Cc3csc4ccccc34)s2)cc1.
What is the InChIKey of 5-[2-(1-benzothiophen-3-yl)-1-chloroethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is CBBYLBOLCJXCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3OS2/c1-13-6-8-14(9-7-13)11-23-19(26)21-25-24-20(28-21)17(22)10-15-12-27-18-5-3-2-4-16(15)18/h2-10,12H,11H2,1H3,(H,23,26).
What are the key properties of 5-[2-(1-benzothiophen-3-yl)-1-chloroethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
5-[2-(1-benzothiophen-3-yl)-1-chloroethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 425.97 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-benzothiophen-3-yl)-1-chloroethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 71898410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).