5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

C12H12ClN3O3S — CID 80619175

IUPAC5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2nnc(Cl)s2)c(OC)c1
InChIInChI=1S/C12H12ClN3O3S/c1-18-8-4-3-7(9(5-8)19-2)6-14-10(17)11-15-16-12(13)20-11/h3-5H,6H2,1-2H3,(H,14,17)
InChIKeyCSCZJFVLICRFQX-UHFFFAOYSA-N
MW313.77 g/mol
LogP2.14
Rot. Bonds5

About 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80619175) has the molecular formula C12H12ClN3O3S and a molecular weight of 313.77 g/mol. Its IUPAC name is 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID80619175
Molecular FormulaC12H12ClN3O3S
Molecular Weight313.77 g/mol
Exact Mass313.03
IUPAC Name5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2nnc(Cl)s2)c(OC)c1
InChIInChI=1S/C12H12ClN3O3S/c1-18-8-4-3-7(9(5-8)19-2)6-14-10(17)11-15-16-12(13)20-11/h3-5H,6H2,1-2H3,(H,14,17)
InChIKeyCSCZJFVLICRFQX-UHFFFAOYSA-N
XLogP2.14
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.77
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 23654372
(2,4-dimethoxyphenyl)methylurea
CID 53362457
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 23654864
5-N-[(2,5-dimethoxyphenyl)methyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353994
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-methyl-1-benzothiophene-2-carboxamide
CID 23654865
1-(4-chlorophenyl)-3-[(2,4-dimethoxyphenyl)methyl]urea
CID 110774913
4-tert-butyl-N-[(2,4-dimethoxyphenyl)methyl]benzamide
CID 71822536
N-[(2,4-dimethoxyphenyl)methyl]-2H-triazole-4-carboxamide
CID 47338634
4-amino-N-[(2,4-dimethoxyphenyl)methyl]pyridine-3-carboxamide
CID 81235643
N-[(2,4-dimethoxyphenyl)methyl]-5-fluoro-6-methylpyridine-2-carboxamide
CID 146080495
N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluorobenzamide
CID 46590232
5-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327875

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 80619175) is 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is COc1ccc(CNC(=O)c2nnc(Cl)s2)c(OC)c1.
What is the InChIKey of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is CSCZJFVLICRFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3S/c1-18-8-4-3-7(9(5-8)19-2)6-14-10(17)11-15-16-12(13)20-11/h3-5H,6H2,1-2H3,(H,14,17).
What are the key properties of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 313.77 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80619175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).