2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

C15H17N3O3S4 — CID 9045692

IUPAC2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCSc1nnc(NC(=O)c2ccccc2S[C@@H]2CCS(=O)(=O)C2)s1
InChIInChI=1S/C15H17N3O3S4/c1-2-22-15-18-17-14(24-15)16-13(19)11-5-3-4-6-12(11)23-10-7-8-25(20,21)9-10/h3-6,10H,2,7-9H2,1H3,(H,16,17,19)/t10-/m1/s1
InChIKeyGSVGPSSYZZZBJW-SNVBAGLBSA-N
MW415.59 g/mol
LogP3.18
Rot. Bonds6

About 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 9045692) has the molecular formula C15H17N3O3S4 and a molecular weight of 415.59 g/mol. Its IUPAC name is 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID9045692
Molecular FormulaC15H17N3O3S4
Molecular Weight415.59 g/mol
Exact Mass415.02
IUPAC Name2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCSc1nnc(NC(=O)c2ccccc2S[C@@H]2CCS(=O)(=O)C2)s1
InChIInChI=1S/C15H17N3O3S4/c1-2-22-15-18-17-14(24-15)16-13(19)11-5-3-4-6-12(11)23-10-7-8-25(20,21)9-10/h3-6,10H,2,7-9H2,1H3,(H,16,17,19)/t10-/m1/s1
InChIKeyGSVGPSSYZZZBJW-SNVBAGLBSA-N
XLogP3.18
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.59
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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
2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(1,3-thiazol-2-yl)benzamide
CID 9043751
ethyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 34052791
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-prop-2-ynylbenzamide
CID 39967836
N-(4-tert-butylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
CID 9044149
2-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 872228
N-cyclopentyl-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
CID 40939084
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-phenylsulfanylethyl)benzamide
CID 45351416
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(2-phenylsulfanylethyl)benzamide
CID 26820093
N-(2-chloro-4-methylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
CID 9044469
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
CID 17466541
2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 41103040

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (CID 9045692) is 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is CCSc1nnc(NC(=O)c2ccccc2S[C@@H]2CCS(=O)(=O)C2)s1.
What is the InChIKey of 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is GSVGPSSYZZZBJW-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H17N3O3S4/c1-2-22-15-18-17-14(24-15)16-13(19)11-5-3-4-6-12(11)23-10-7-8-25(20,21)9-10/h3-6,10H,2,7-9H2,1H3,(H,16,17,19)/t10-/m1/s1.
What are the key properties of 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 415.59 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 9045692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).