[4-(3-carbamoyl-5-cyclopropyl-1,2-oxazole-4-carbonyl)-3-chlorophenyl]methanesulfinic acid

C15H13ClN2O5S — CID 174302581

IUPAC[4-(3-carbamoyl-5-cyclopropyl-1,2-oxazole-4-carbonyl)-3-chlorophenyl]methanesulfinic acid
SMILESNC(=O)c1noc(C2CC2)c1C(=O)c1ccc(CS(=O)O)cc1Cl
InChIInChI=1S/C15H13ClN2O5S/c16-10-5-7(6-24(21)22)1-4-9(10)13(19)11-12(15(17)20)18-23-14(11)8-2-3-8/h1,4-5,8H,2-3,6H2,(H2,17,20)(H,21,22)
InChIKeySABLTILLYNMXQV-UHFFFAOYSA-N
MW368.80 g/mol
LogP2.26
Rot. Bonds6

About [4-(3-carbamoyl-5-cyclopropyl-1,2-oxazole-4-carbonyl)-3-chlorophenyl]methanesulfinic acid

[4-(3-carbamoyl-5-cyclopropyl-1,2-oxazole-4-carbonyl)-3-chlorophenyl]methanesulfinic acid (PubChem CID 174302581) has the molecular formula C15H13ClN2O5S and a molecular weight of 368.80 g/mol. Its IUPAC name is [4-(3-carbamoyl-5-cyclopropyl-1,2-oxazole-4-carbonyl)-3-chlorophenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-(3-carbamoyl-5-cyclopropyl-1,2-oxazole-4-carbonyl)-3-chlorophenyl]methanesulfinic acid
PubChem CID174302581
Molecular FormulaC15H13ClN2O5S
Molecular Weight368.80 g/mol
Exact Mass368.02
IUPAC Name[4-(3-carbamoyl-5-cyclopropyl-1,2-oxazole-4-carbonyl)-3-chlorophenyl]methanesulfinic acid
SMILESNC(=O)c1noc(C2CC2)c1C(=O)c1ccc(CS(=O)O)cc1Cl
InChIInChI=1S/C15H13ClN2O5S/c16-10-5-7(6-24(21)22)1-4-9(10)13(19)11-12(15(17)20)18-23-14(11)8-2-3-8/h1,4-5,8H,2-3,6H2,(H2,17,20)(H,21,22)
InChIKeySABLTILLYNMXQV-UHFFFAOYSA-N
XLogP2.26
TPSA123.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.80
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(3-carbamoyl-5-cyclopropyl-1,2-oxazole-4-carbonyl)-3-chlorophenyl]methanesulfinic acid?
The IUPAC name of [4-(3-carbamoyl-5-cyclopropyl-1,2-oxazole-4-carbonyl)-3-chlorophenyl]methanesulfinic acid (CID 174302581) is [4-(3-carbamoyl-5-cyclopropyl-1,2-oxazole-4-carbonyl)-3-chlorophenyl]methanesulfinic acid.
What is the SMILES notation for [4-(3-carbamoyl-5-cyclopropyl-1,2-oxazole-4-carbonyl)-3-chlorophenyl]methanesulfinic acid?
The canonical SMILES for [4-(3-carbamoyl-5-cyclopropyl-1,2-oxazole-4-carbonyl)-3-chlorophenyl]methanesulfinic acid is NC(=O)c1noc(C2CC2)c1C(=O)c1ccc(CS(=O)O)cc1Cl.
What is the InChIKey of [4-(3-carbamoyl-5-cyclopropyl-1,2-oxazole-4-carbonyl)-3-chlorophenyl]methanesulfinic acid?
The InChIKey is SABLTILLYNMXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O5S/c16-10-5-7(6-24(21)22)1-4-9(10)13(19)11-12(15(17)20)18-23-14(11)8-2-3-8/h1,4-5,8H,2-3,6H2,(H2,17,20)(H,21,22).
What are the key properties of [4-(3-carbamoyl-5-cyclopropyl-1,2-oxazole-4-carbonyl)-3-chlorophenyl]methanesulfinic acid?
[4-(3-carbamoyl-5-cyclopropyl-1,2-oxazole-4-carbonyl)-3-chlorophenyl]methanesulfinic acid has a molecular weight of 368.80 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-carbamoyl-5-cyclopropyl-1,2-oxazole-4-carbonyl)-3-chlorophenyl]methanesulfinic acid is sourced from PubChem (CID 174302581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).