2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide

C19H18N2O4S2 — CID 17466541

IUPAC2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
SMILESCc1nc2cc(NC(=O)c3ccccc3SC3CCS(=O)(=O)C3)ccc2o1
InChIInChI=1S/C19H18N2O4S2/c1-12-20-16-10-13(6-7-17(16)25-12)21-19(22)15-4-2-3-5-18(15)26-14-8-9-27(23,24)11-14/h2-7,10,14H,8-9,11H2,1H3,(H,21,22)
InChIKeyFHLVBVSLNKTKSI-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.67
Rot. Bonds4

About 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide

2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide (PubChem CID 17466541) has the molecular formula C19H18N2O4S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
PubChem CID17466541
Molecular FormulaC19H18N2O4S2
Molecular Weight402.50 g/mol
Exact Mass402.07
IUPAC Name2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
SMILESCc1nc2cc(NC(=O)c3ccccc3SC3CCS(=O)(=O)C3)ccc2o1
InChIInChI=1S/C19H18N2O4S2/c1-12-20-16-10-13(6-7-17(16)25-12)21-19(22)15-4-2-3-5-18(15)26-14-8-9-27(23,24)11-14/h2-7,10,14H,8-9,11H2,1H3,(H,21,22)
InChIKeyFHLVBVSLNKTKSI-UHFFFAOYSA-N
XLogP3.67
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 41103040
N-(5-acetamido-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)sulfanylbenzamide
CID 24673847
2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[4-(3-methylphenoxy)phenyl]benzamide
CID 41142434
2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(3-phenoxyphenyl)benzamide
CID 25481443
N-[4-(difluoromethoxy)phenyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
CID 9046567
2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
CID 9490452
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
CID 43020280
2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(1,3-thiazol-2-yl)benzamide
CID 9043751
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 41188393
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-prop-2-ynylbenzamide
CID 39967836
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 40847013
2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 9045692

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide (CID 17466541) is 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide is Cc1nc2cc(NC(=O)c3ccccc3SC3CCS(=O)(=O)C3)ccc2o1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide?
The InChIKey is FHLVBVSLNKTKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S2/c1-12-20-16-10-13(6-7-17(16)25-12)21-19(22)15-4-2-3-5-18(15)26-14-8-9-27(23,24)11-14/h2-7,10,14H,8-9,11H2,1H3,(H,21,22).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide?
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide has a molecular weight of 402.50 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide is sourced from PubChem (CID 17466541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).