6-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-7-methyl-4-oxochromene-2-carboxamide

C15H12ClN3O3S2 — CID 4975440

IUPAC6-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-7-methyl-4-oxochromene-2-carboxamide
SMILESCCSc1nnc(NC(=O)c2cc(=O)c3cc(Cl)c(C)cc3o2)s1
InChIInChI=1S/C15H12ClN3O3S2/c1-3-23-15-19-18-14(24-15)17-13(21)12-6-10(20)8-5-9(16)7(2)4-11(8)22-12/h4-6H,3H2,1-2H3,(H,17,18,21)
InChIKeyKSGRSXUVIFFVCE-UHFFFAOYSA-N
MW381.87 g/mol
LogP3.97
Rot. Bonds4

About 6-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-7-methyl-4-oxochromene-2-carboxamide

6-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-7-methyl-4-oxochromene-2-carboxamide (PubChem CID 4975440) has the molecular formula C15H12ClN3O3S2 and a molecular weight of 381.87 g/mol. Its IUPAC name is 6-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-7-methyl-4-oxochromene-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-7-methyl-4-oxochromene-2-carboxamide
PubChem CID4975440
Molecular FormulaC15H12ClN3O3S2
Molecular Weight381.87 g/mol
Exact Mass381.00
IUPAC Name6-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-7-methyl-4-oxochromene-2-carboxamide
SMILESCCSc1nnc(NC(=O)c2cc(=O)c3cc(Cl)c(C)cc3o2)s1
InChIInChI=1S/C15H12ClN3O3S2/c1-3-23-15-19-18-14(24-15)17-13(21)12-6-10(20)8-5-9(16)7(2)4-11(8)22-12/h4-6H,3H2,1-2H3,(H,17,18,21)
InChIKeyKSGRSXUVIFFVCE-UHFFFAOYSA-N
XLogP3.97
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.87
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

6-chloro-7-methyl-4-oxo-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)chromene-2-carboxamide
CID 4974159
pentakis(7-bromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxochromene-2-carboxamide);N,N-dimethylformamide
CID 175653197
N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-8-methyl-4-oxochromene-2-carboxamide
CID 19119177
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-oxoisochromene-3-carboxamide
CID 4911376
5-(2-chlorophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide
CID 18194431
5-(3,4-dimethylphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-3-carboxamide
CID 17011671
1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide
CID 3636543
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dimethylbenzamide
CID 2885797
6-chloro-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-4-oxochromene-2-carboxamide
CID 39835237
N-benzyl-6-chloro-7-methyl-4-oxochromene-2-carboxamide
CID 35141061
3,5-dichloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propoxybenzamide
CID 18864985
7-methyl-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)chromene-2-carboxamide
CID 4975873

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-7-methyl-4-oxochromene-2-carboxamide?
The IUPAC name of 6-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-7-methyl-4-oxochromene-2-carboxamide (CID 4975440) is 6-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-7-methyl-4-oxochromene-2-carboxamide.
What is the SMILES notation for 6-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-7-methyl-4-oxochromene-2-carboxamide?
The canonical SMILES for 6-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-7-methyl-4-oxochromene-2-carboxamide is CCSc1nnc(NC(=O)c2cc(=O)c3cc(Cl)c(C)cc3o2)s1.
What is the InChIKey of 6-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-7-methyl-4-oxochromene-2-carboxamide?
The InChIKey is KSGRSXUVIFFVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O3S2/c1-3-23-15-19-18-14(24-15)17-13(21)12-6-10(20)8-5-9(16)7(2)4-11(8)22-12/h4-6H,3H2,1-2H3,(H,17,18,21).
What are the key properties of 6-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-7-methyl-4-oxochromene-2-carboxamide?
6-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-7-methyl-4-oxochromene-2-carboxamide has a molecular weight of 381.87 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-7-methyl-4-oxochromene-2-carboxamide is sourced from PubChem (CID 4975440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).