4-methyl-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl chloride

C11H10ClNO4S — CID 16642602

IUPAC4-methyl-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl chloride
SMILESCc1ccc(C(=O)Cl)cc1N1C(=O)CCS1(=O)=O
InChIInChI=1S/C11H10ClNO4S/c1-7-2-3-8(11(12)15)6-9(7)13-10(14)4-5-18(13,16)17/h2-3,6H,4-5H2,1H3
InChIKeyIBVOETMWIKJVJU-UHFFFAOYSA-N
MW287.72 g/mol
LogP1.44
Rot. Bonds2

About 4-methyl-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl chloride

4-methyl-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl chloride (PubChem CID 16642602) has the molecular formula C11H10ClNO4S and a molecular weight of 287.72 g/mol. Its IUPAC name is 4-methyl-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl chloride.

Molecular Properties

Compound Name4-methyl-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl chloride
PubChem CID16642602
Molecular FormulaC11H10ClNO4S
Molecular Weight287.72 g/mol
Exact Mass287.00
IUPAC Name4-methyl-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl chloride
SMILESCc1ccc(C(=O)Cl)cc1N1C(=O)CCS1(=O)=O
InChIInChI=1S/C11H10ClNO4S/c1-7-2-3-8(11(12)15)6-9(7)13-10(14)4-5-18(13,16)17/h2-3,6H,4-5H2,1H3
InChIKeyIBVOETMWIKJVJU-UHFFFAOYSA-N
XLogP1.44
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl chloride
CID 16642603
2-(5-chloro-2-methylphenyl)-1,1-dioxo-1,2-thiazolidin-3-one
CID 82090027
4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-3-methylbenzoyl chloride
CID 16642616
2-(2,6-dimethylphenyl)-1,1-dioxo-1,2-thiazolidin-3-one
CID 82084310
2-[2-chloro-5-(3-methylmorpholine-4-carbonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
CID 110309771
4-chloro-N-[[(2R)-oxolan-2-yl]methyl]-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 42347574
N-(5-chloro-2-methylphenyl)-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 20997162
3,4-dimethylbenzoyl chloride;methane
CID 155746404
2-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,1-dioxo-1,2-thiazolidin-3-one
CID 22695035
N-(2-ethyl-6-methylphenyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 20996561
2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonyl chloride
CID 16641363
3-formyl-4-methylbenzoyl chloride
CID 162361859

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl chloride?
The IUPAC name of 4-methyl-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl chloride (CID 16642602) is 4-methyl-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl chloride.
What is the SMILES notation for 4-methyl-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl chloride?
The canonical SMILES for 4-methyl-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl chloride is Cc1ccc(C(=O)Cl)cc1N1C(=O)CCS1(=O)=O.
What is the InChIKey of 4-methyl-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl chloride?
The InChIKey is IBVOETMWIKJVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO4S/c1-7-2-3-8(11(12)15)6-9(7)13-10(14)4-5-18(13,16)17/h2-3,6H,4-5H2,1H3.
What are the key properties of 4-methyl-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl chloride?
4-methyl-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl chloride has a molecular weight of 287.72 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl chloride is sourced from PubChem (CID 16642602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).