4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-3-methylbenzoyl chloride

C13H14ClNO4S — CID 16642616

IUPAC4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-3-methylbenzoyl chloride
SMILESCc1cc(C(=O)Cl)ccc1N1C(=O)C(C)(C)CS1(=O)=O
InChIInChI=1S/C13H14ClNO4S/c1-8-6-9(11(14)16)4-5-10(8)15-12(17)13(2,3)7-20(15,18)19/h4-6H,7H2,1-3H3
InChIKeyVFAOBQXFUWUPLA-UHFFFAOYSA-N
MW315.78 g/mol
LogP2.08
Rot. Bonds2

About 4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-3-methylbenzoyl chloride

4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-3-methylbenzoyl chloride (PubChem CID 16642616) has the molecular formula C13H14ClNO4S and a molecular weight of 315.78 g/mol. Its IUPAC name is 4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-3-methylbenzoyl chloride.

Molecular Properties

Compound Name4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-3-methylbenzoyl chloride
PubChem CID16642616
Molecular FormulaC13H14ClNO4S
Molecular Weight315.78 g/mol
Exact Mass315.03
IUPAC Name4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-3-methylbenzoyl chloride
SMILESCc1cc(C(=O)Cl)ccc1N1C(=O)C(C)(C)CS1(=O)=O
InChIInChI=1S/C13H14ClNO4S/c1-8-6-9(11(14)16)4-5-10(8)15-12(17)13(2,3)7-20(15,18)19/h4-6H,7H2,1-3H3
InChIKeyVFAOBQXFUWUPLA-UHFFFAOYSA-N
XLogP2.08
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-3-methylbenzoyl chloride?
The IUPAC name of 4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-3-methylbenzoyl chloride (CID 16642616) is 4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-3-methylbenzoyl chloride.
What is the SMILES notation for 4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-3-methylbenzoyl chloride?
The canonical SMILES for 4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-3-methylbenzoyl chloride is Cc1cc(C(=O)Cl)ccc1N1C(=O)C(C)(C)CS1(=O)=O.
What is the InChIKey of 4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-3-methylbenzoyl chloride?
The InChIKey is VFAOBQXFUWUPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO4S/c1-8-6-9(11(14)16)4-5-10(8)15-12(17)13(2,3)7-20(15,18)19/h4-6H,7H2,1-3H3.
What are the key properties of 4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-3-methylbenzoyl chloride?
4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-3-methylbenzoyl chloride has a molecular weight of 315.78 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-3-methylbenzoyl chloride is sourced from PubChem (CID 16642616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).