6-chloro-7-methyl-4-oxo-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)chromene-2-carboxamide

C16H14ClN3O3S2 — CID 4974159

IUPAC6-chloro-7-methyl-4-oxo-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)chromene-2-carboxamide
SMILESCCCSc1nnc(NC(=O)c2cc(=O)c3cc(Cl)c(C)cc3o2)s1
InChIInChI=1S/C16H14ClN3O3S2/c1-3-4-24-16-20-19-15(25-16)18-14(22)13-7-11(21)9-6-10(17)8(2)5-12(9)23-13/h5-7H,3-4H2,1-2H3,(H,18,19,22)
InChIKeySYAMGHXXZCJGAA-UHFFFAOYSA-N
MW395.89 g/mol
LogP4.36
Rot. Bonds5

About 6-chloro-7-methyl-4-oxo-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)chromene-2-carboxamide

6-chloro-7-methyl-4-oxo-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)chromene-2-carboxamide (PubChem CID 4974159) has the molecular formula C16H14ClN3O3S2 and a molecular weight of 395.89 g/mol. Its IUPAC name is 6-chloro-7-methyl-4-oxo-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)chromene-2-carboxamide.

Molecular Properties

Compound Name6-chloro-7-methyl-4-oxo-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)chromene-2-carboxamide
PubChem CID4974159
Molecular FormulaC16H14ClN3O3S2
Molecular Weight395.89 g/mol
Exact Mass395.02
IUPAC Name6-chloro-7-methyl-4-oxo-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)chromene-2-carboxamide
SMILESCCCSc1nnc(NC(=O)c2cc(=O)c3cc(Cl)c(C)cc3o2)s1
InChIInChI=1S/C16H14ClN3O3S2/c1-3-4-24-16-20-19-15(25-16)18-14(22)13-7-11(21)9-6-10(17)8(2)5-12(9)23-13/h5-7H,3-4H2,1-2H3,(H,18,19,22)
InChIKeySYAMGHXXZCJGAA-UHFFFAOYSA-N
XLogP4.36
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 54.36
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-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-7-methyl-4-oxochromene-2-carboxamide
CID 4975440
N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-8-methyl-4-oxochromene-2-carboxamide
CID 19119177
5-[(2,3,4,5,6-pentamethylphenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide
CID 21045903
pentakis(7-bromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxochromene-2-carboxamide);N,N-dimethylformamide
CID 175653197
7-methyl-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)chromene-2-carboxamide
CID 4975873
2-chloro-4-nitro-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 19211085
3,5-dimethyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-4-carboxamide
CID 46300062
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-oxoisochromene-3-carboxamide
CID 4911376
N-benzyl-6-chloro-7-methyl-4-oxochromene-2-carboxamide
CID 35141061
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3,5-dichloro-4-methoxybenzamide
CID 18848652
6-chloro-7-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-4-oxochromene-2-carboxamide
CID 155942915
N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-oxochromene-2-carboxamide
CID 78778902

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-methyl-4-oxo-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)chromene-2-carboxamide?
The IUPAC name of 6-chloro-7-methyl-4-oxo-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)chromene-2-carboxamide (CID 4974159) is 6-chloro-7-methyl-4-oxo-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)chromene-2-carboxamide.
What is the SMILES notation for 6-chloro-7-methyl-4-oxo-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)chromene-2-carboxamide?
The canonical SMILES for 6-chloro-7-methyl-4-oxo-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)chromene-2-carboxamide is CCCSc1nnc(NC(=O)c2cc(=O)c3cc(Cl)c(C)cc3o2)s1.
What is the InChIKey of 6-chloro-7-methyl-4-oxo-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)chromene-2-carboxamide?
The InChIKey is SYAMGHXXZCJGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3S2/c1-3-4-24-16-20-19-15(25-16)18-14(22)13-7-11(21)9-6-10(17)8(2)5-12(9)23-13/h5-7H,3-4H2,1-2H3,(H,18,19,22).
What are the key properties of 6-chloro-7-methyl-4-oxo-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)chromene-2-carboxamide?
6-chloro-7-methyl-4-oxo-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)chromene-2-carboxamide has a molecular weight of 395.89 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-methyl-4-oxo-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)chromene-2-carboxamide is sourced from PubChem (CID 4974159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).