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

C19H16ClN2O6S- — CID 174594683

IUPAC[3-chloro-2-[5-(cyanomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-(2,6-dioxocyclohexanecarbonyl)phenyl]methanesulfinate
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)/p-1
InChIKeyKDVZPQXHEIVHSJ-UHFFFAOYSA-M
MW435.87 g/mol
LogP2.25
Rot. Bonds6

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

[3-chloro-2-[5-(cyanomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-(2,6-dioxocyclohexanecarbonyl)phenyl]methanesulfinate (PubChem CID 174594683) has the molecular formula C19H16ClN2O6S- and a molecular weight of 435.87 g/mol. Its IUPAC name is [3-chloro-2-[5-(cyanomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-(2,6-dioxocyclohexanecarbonyl)phenyl]methanesulfinate.

Molecular Properties

Compound Name[3-chloro-2-[5-(cyanomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-(2,6-dioxocyclohexanecarbonyl)phenyl]methanesulfinate
PubChem CID174594683
Molecular FormulaC19H16ClN2O6S-
Molecular Weight435.87 g/mol
Exact Mass435.04
IUPAC Name[3-chloro-2-[5-(cyanomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-(2,6-dioxocyclohexanecarbonyl)phenyl]methanesulfinate
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)/p-1
InChIKeyKDVZPQXHEIVHSJ-UHFFFAOYSA-M
XLogP2.25
TPSA136.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.87
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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]methanesulfinate?
The IUPAC name of [3-chloro-2-[5-(cyanomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-(2,6-dioxocyclohexanecarbonyl)phenyl]methanesulfinate (CID 174594683) is [3-chloro-2-[5-(cyanomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-(2,6-dioxocyclohexanecarbonyl)phenyl]methanesulfinate.
What is the SMILES notation for [3-chloro-2-[5-(cyanomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-(2,6-dioxocyclohexanecarbonyl)phenyl]methanesulfinate?
The canonical SMILES for [3-chloro-2-[5-(cyanomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-(2,6-dioxocyclohexanecarbonyl)phenyl]methanesulfinate 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]methanesulfinate?
The InChIKey is KDVZPQXHEIVHSJ-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of [3-chloro-2-[5-(cyanomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-(2,6-dioxocyclohexanecarbonyl)phenyl]methanesulfinate?
[3-chloro-2-[5-(cyanomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-(2,6-dioxocyclohexanecarbonyl)phenyl]methanesulfinate has a molecular weight of 435.87 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 8 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]methanesulfinate is sourced from PubChem (CID 174594683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).