5-chloro-3-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]-1,3-benzoxazol-2-one

C15H17ClN2O4S — CID 42950436

IUPAC5-chloro-3-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccc(Cl)cc2n1CN(C1CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H17ClN2O4S/c16-10-1-4-14-13(7-10)18(15(19)22-14)9-17(11-2-3-11)12-5-6-23(20,21)8-12/h1,4,7,11-12H,2-3,5-6,8-9H2
InChIKeyHNZXPVFCNKABCQ-UHFFFAOYSA-N
MW356.83 g/mol
LogP1.86
Rot. Bonds4

About 5-chloro-3-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]-1,3-benzoxazol-2-one

5-chloro-3-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]-1,3-benzoxazol-2-one (PubChem CID 42950436) has the molecular formula C15H17ClN2O4S and a molecular weight of 356.83 g/mol. Its IUPAC name is 5-chloro-3-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-chloro-3-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]-1,3-benzoxazol-2-one
PubChem CID42950436
Molecular FormulaC15H17ClN2O4S
Molecular Weight356.83 g/mol
Exact Mass356.06
IUPAC Name5-chloro-3-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccc(Cl)cc2n1CN(C1CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H17ClN2O4S/c16-10-1-4-14-13(7-10)18(15(19)22-14)9-17(11-2-3-11)12-5-6-23(20,21)8-12/h1,4,7,11-12H,2-3,5-6,8-9H2
InChIKeyHNZXPVFCNKABCQ-UHFFFAOYSA-N
XLogP1.86
TPSA72.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.83
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-3-[[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]amino]methyl]-1,3-benzoxazol-2-one
CID 94552383
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 8986686
N-[(2R)-butan-2-yl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8986471
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)acetamide
CID 8986774
5-chloro-3-(piperidin-4-ylmethyl)-1,3-benzoxazol-2-one
CID 82105315
1-[(5-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]piperidine-4-carboxamide
CID 47023313
2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl chloride
CID 12547768
5-chloro-3-[[cyclopropyl(ethyl)amino]methyl]-1,3-benzoxazole-2-thione
CID 78847839
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 7118821
5-chloro-3-[[(3-hydroxyphenyl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one
CID 90675980
N-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)-N-propylpropanamide
CID 92546617
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 124828099

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 5-chloro-3-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]-1,3-benzoxazol-2-one (CID 42950436) is 5-chloro-3-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-chloro-3-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 5-chloro-3-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]-1,3-benzoxazol-2-one is O=c1oc2ccc(Cl)cc2n1CN(C1CC1)C1CCS(=O)(=O)C1.
What is the InChIKey of 5-chloro-3-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]-1,3-benzoxazol-2-one?
The InChIKey is HNZXPVFCNKABCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O4S/c16-10-1-4-14-13(7-10)18(15(19)22-14)9-17(11-2-3-11)12-5-6-23(20,21)8-12/h1,4,7,11-12H,2-3,5-6,8-9H2.
What are the key properties of 5-chloro-3-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]-1,3-benzoxazol-2-one?
5-chloro-3-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]-1,3-benzoxazol-2-one has a molecular weight of 356.83 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 42950436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).