N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-oxoisochromene-3-carboxamide

C14H11N3O3S2 — CID 4911376

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-oxoisochromene-3-carboxamide
SMILESCCSc1nnc(NC(=O)c2cc3ccccc3c(=O)o2)s1
InChIInChI=1S/C14H11N3O3S2/c1-2-21-14-17-16-13(22-14)15-11(18)10-7-8-5-3-4-6-9(8)12(19)20-10/h3-7H,2H2,1H3,(H,15,16,18)
InChIKeyFVYBQCFWAIOJRB-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.01
Rot. Bonds4

About N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-oxoisochromene-3-carboxamide

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-oxoisochromene-3-carboxamide (PubChem CID 4911376) has the molecular formula C14H11N3O3S2 and a molecular weight of 333.39 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-oxoisochromene-3-carboxamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-oxoisochromene-3-carboxamide
PubChem CID4911376
Molecular FormulaC14H11N3O3S2
Molecular Weight333.39 g/mol
Exact Mass333.02
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-oxoisochromene-3-carboxamide
SMILESCCSc1nnc(NC(=O)c2cc3ccccc3c(=O)o2)s1
InChIInChI=1S/C14H11N3O3S2/c1-2-21-14-17-16-13(22-14)15-11(18)10-7-8-5-3-4-6-9(8)12(19)20-10/h3-7H,2H2,1H3,(H,15,16,18)
InChIKeyFVYBQCFWAIOJRB-UHFFFAOYSA-N
XLogP3.01
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.01
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

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-methoxynaphthalene-2-carboxamide
CID 2634102
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(2-fluorophenyl)furan-2-carboxamide
CID 2984726
5-(2-chlorophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide
CID 18194431
6-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-7-methyl-4-oxochromene-2-carboxamide
CID 4975440
1-oxo-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazol-2-yl]isochromene-3-carboxamide
CID 4908129
pentakis(7-bromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxochromene-2-carboxamide);N,N-dimethylformamide
CID 175653197
N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxoisochromene-3-carboxamide
CID 4904458
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dimethylbenzamide
CID 2885797
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide
CID 735257
2-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 872228
N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-8-methyl-4-oxochromene-2-carboxamide
CID 19119177

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-oxoisochromene-3-carboxamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-oxoisochromene-3-carboxamide (CID 4911376) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-oxoisochromene-3-carboxamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-oxoisochromene-3-carboxamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-oxoisochromene-3-carboxamide is CCSc1nnc(NC(=O)c2cc3ccccc3c(=O)o2)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-oxoisochromene-3-carboxamide?
The InChIKey is FVYBQCFWAIOJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3S2/c1-2-21-14-17-16-13(22-14)15-11(18)10-7-8-5-3-4-6-9(8)12(19)20-10/h3-7H,2H2,1H3,(H,15,16,18).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-oxoisochromene-3-carboxamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-oxoisochromene-3-carboxamide has a molecular weight of 333.39 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-oxoisochromene-3-carboxamide is sourced from PubChem (CID 4911376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).