5-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide

C17H13Cl2N3O2S2 — CID 36577501

IUPAC5-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nnc(CSc3cc(Cl)ccc3Cl)s2)cc1
InChIInChI=1S/C17H13Cl2N3O2S2/c1-24-12-5-3-11(4-6-12)20-16(23)17-22-21-15(26-17)9-25-14-8-10(18)2-7-13(14)19/h2-8H,9H2,1H3,(H,20,23)
InChIKeyPKJPBTYEXXKRDW-UHFFFAOYSA-N
MW426.35 g/mol
LogP5.40
Rot. Bonds6

About 5-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide

5-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 36577501) has the molecular formula C17H13Cl2N3O2S2 and a molecular weight of 426.35 g/mol. Its IUPAC name is 5-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID36577501
Molecular FormulaC17H13Cl2N3O2S2
Molecular Weight426.35 g/mol
Exact Mass424.98
IUPAC Name5-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nnc(CSc3cc(Cl)ccc3Cl)s2)cc1
InChIInChI=1S/C17H13Cl2N3O2S2/c1-24-12-5-3-11(4-6-12)20-16(23)17-22-21-15(26-17)9-25-14-8-10(18)2-7-13(14)19/h2-8H,9H2,1H3,(H,20,23)
InChIKeyPKJPBTYEXXKRDW-UHFFFAOYSA-N
XLogP5.40
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.35
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(2,4-difluorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 36583151
5-[(2-fluorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 52563359
5-[(2-bromophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 36584053
N-(4-methoxyphenyl)-5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 36576392
5-[[(3-chlorophenyl)sulfonylamino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53100304
5-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53100082
N-(4-methoxyphenyl)-5-[[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319393
N-(4-methoxyphenyl)-5-[(4-methylquinolin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 36572520
N-(4-methoxyphenyl)-5-[[2-(3-methylbutylamino)-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319396
N-(3-chlorophenyl)-5-[[[2-(4-methoxyphenoxy)acetyl]amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099856
5-N-[(2-chlorophenyl)methyl]-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353628
5-[[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 86949909

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 36577501) is 5-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide is COc1ccc(NC(=O)c2nnc(CSc3cc(Cl)ccc3Cl)s2)cc1.
What is the InChIKey of 5-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is PKJPBTYEXXKRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3O2S2/c1-24-12-5-3-11(4-6-12)20-16(23)17-22-21-15(26-17)9-25-14-8-10(18)2-7-13(14)19/h2-8H,9H2,1H3,(H,20,23).
What are the key properties of 5-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 426.35 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 36577501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).