[3-chloro-2-[5-(cyanomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-(2,6-dioxocyclohexanecarbonyl)phenyl]methanesulfinic acid

C19H17ClN2O6S — CID 174594684

IUPAC[3-chloro-2-[5-(cyanomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-(2,6-dioxocyclohexanecarbonyl)phenyl]methanesulfinic acid
SMILESN#CCC1CC(c2c(CS(=O)O)ccc(C(=O)C3C(=O)CCCC3=O)c2Cl)=NO1
InChIInChI=1S/C19H17ClN2O6S/c20-18-12(19(25)17-14(23)2-1-3-15(17)24)5-4-10(9-29(26)27)16(18)13-8-11(6-7-21)28-22-13/h4-5,11,17H,1-3,6,8-9H2,(H,26,27)
InChIKeyKDVZPQXHEIVHSJ-UHFFFAOYSA-N
MW436.87 g/mol
LogP2.59
Rot. Bonds6

About [3-chloro-2-[5-(cyanomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-(2,6-dioxocyclohexanecarbonyl)phenyl]methanesulfinic acid

[3-chloro-2-[5-(cyanomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-(2,6-dioxocyclohexanecarbonyl)phenyl]methanesulfinic acid (PubChem CID 174594684) has the molecular formula C19H17ClN2O6S and a molecular weight of 436.87 g/mol. Its IUPAC name is [3-chloro-2-[5-(cyanomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-(2,6-dioxocyclohexanecarbonyl)phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[3-chloro-2-[5-(cyanomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-(2,6-dioxocyclohexanecarbonyl)phenyl]methanesulfinic acid
PubChem CID174594684
Molecular FormulaC19H17ClN2O6S
Molecular Weight436.87 g/mol
Exact Mass436.05
IUPAC Name[3-chloro-2-[5-(cyanomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-(2,6-dioxocyclohexanecarbonyl)phenyl]methanesulfinic acid
SMILESN#CCC1CC(c2c(CS(=O)O)ccc(C(=O)C3C(=O)CCCC3=O)c2Cl)=NO1
InChIInChI=1S/C19H17ClN2O6S/c20-18-12(19(25)17-14(23)2-1-3-15(17)24)5-4-10(9-29(26)27)16(18)13-8-11(6-7-21)28-22-13/h4-5,11,17H,1-3,6,8-9H2,(H,26,27)
InChIKeyKDVZPQXHEIVHSJ-UHFFFAOYSA-N
XLogP2.59
TPSA133.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.87
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze [3-chloro-2-[5-(cyanomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-(2,6-dioxocyclohexanecarbonyl)phenyl]methanesulfinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-chloro-2-[5-(cyanomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-(2,6-dioxocyclohexanecarbonyl)phenyl]methanesulfinic acid?
The IUPAC name of [3-chloro-2-[5-(cyanomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-(2,6-dioxocyclohexanecarbonyl)phenyl]methanesulfinic acid (CID 174594684) is [3-chloro-2-[5-(cyanomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-(2,6-dioxocyclohexanecarbonyl)phenyl]methanesulfinic acid.
What is the SMILES notation for [3-chloro-2-[5-(cyanomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-(2,6-dioxocyclohexanecarbonyl)phenyl]methanesulfinic acid?
The canonical SMILES for [3-chloro-2-[5-(cyanomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-(2,6-dioxocyclohexanecarbonyl)phenyl]methanesulfinic acid is N#CCC1CC(c2c(CS(=O)O)ccc(C(=O)C3C(=O)CCCC3=O)c2Cl)=NO1.
What is the InChIKey of [3-chloro-2-[5-(cyanomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-(2,6-dioxocyclohexanecarbonyl)phenyl]methanesulfinic acid?
The InChIKey is KDVZPQXHEIVHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O6S/c20-18-12(19(25)17-14(23)2-1-3-15(17)24)5-4-10(9-29(26)27)16(18)13-8-11(6-7-21)28-22-13/h4-5,11,17H,1-3,6,8-9H2,(H,26,27).
What are the key properties of [3-chloro-2-[5-(cyanomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-(2,6-dioxocyclohexanecarbonyl)phenyl]methanesulfinic acid?
[3-chloro-2-[5-(cyanomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-(2,6-dioxocyclohexanecarbonyl)phenyl]methanesulfinic acid has a molecular weight of 436.87 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-2-[5-(cyanomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-(2,6-dioxocyclohexanecarbonyl)phenyl]methanesulfinic acid is sourced from PubChem (CID 174594684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).