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

C14H11N3O2S3 — CID 16648953

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-oxoisothiochromene-3-carboxamide
SMILESCCSc1nnc(NC(=O)c2cc3ccccc3c(=O)s2)s1
InChIInChI=1S/C14H11N3O2S3/c1-2-20-14-17-16-13(22-14)15-11(18)10-7-8-5-3-4-6-9(8)12(19)21-10/h3-7H,2H2,1H3,(H,15,16,18)
InChIKeyNRINGYFNEUPNKX-UHFFFAOYSA-N
MW349.46 g/mol
LogP3.48
Rot. Bonds4

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

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-oxoisothiochromene-3-carboxamide (PubChem CID 16648953) has the molecular formula C14H11N3O2S3 and a molecular weight of 349.46 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-oxoisothiochromene-3-carboxamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-oxoisothiochromene-3-carboxamide
PubChem CID16648953
Molecular FormulaC14H11N3O2S3
Molecular Weight349.46 g/mol
Exact Mass349.00
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-oxoisothiochromene-3-carboxamide
SMILESCCSc1nnc(NC(=O)c2cc3ccccc3c(=O)s2)s1
InChIInChI=1S/C14H11N3O2S3/c1-2-20-14-17-16-13(22-14)15-11(18)10-7-8-5-3-4-6-9(8)12(19)21-10/h3-7H,2H2,1H3,(H,15,16,18)
InChIKeyNRINGYFNEUPNKX-UHFFFAOYSA-N
XLogP3.48
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.48
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

N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 803498
N-(5-(isopropylthio)-1,3,4-thiadiazol-2-yl)-2-methylbenzamide
CID 7095467
N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 871615
N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 739607
N-(5-{[2-(2-naphthyl)-2-oxoethyl]thio}-1,3,4-thiadiazol-2-yl)-3-phenylacrylamide
CID 2294457
N-(5-(ethylthio)-1,3,4-thiadiazol-2-yl)-1-naphthamide
CID 4360816
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide
CID 1871088
N-{5-[(2-oxopropyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-3-phenylpropanamide
CID 892951
N-(5-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)acetamide
CID 975509
N-(5-((2-(9H-fluoren-2-yl)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)acetamide
CID 1318935
N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
CID 896256
N-[5-(benzylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 801223

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-oxoisothiochromene-3-carboxamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-oxoisothiochromene-3-carboxamide (CID 16648953) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-oxoisothiochromene-3-carboxamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-oxoisothiochromene-3-carboxamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-oxoisothiochromene-3-carboxamide is CCSc1nnc(NC(=O)c2cc3ccccc3c(=O)s2)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-oxoisothiochromene-3-carboxamide?
The InChIKey is NRINGYFNEUPNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S3/c1-2-20-14-17-16-13(22-14)15-11(18)10-7-8-5-3-4-6-9(8)12(19)21-10/h3-7H,2H2,1H3,(H,15,16,18).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-oxoisothiochromene-3-carboxamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-oxoisothiochromene-3-carboxamide has a molecular weight of 349.46 g/mol, XLogP of 3.48, 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-oxoisothiochromene-3-carboxamide is sourced from PubChem (CID 16648953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).