3-[2-(2-chlorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N,4-trimethylbenzenesulfonamide

C19H20ClN3O2S2 — CID 20527113

IUPAC3-[2-(2-chlorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N,4-trimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1-c1cs/c(=N\c2ccccc2Cl)n1C
InChIInChI=1S/C19H20ClN3O2S2/c1-13-9-10-14(27(24,25)22(2)3)11-15(13)18-12-26-19(23(18)4)21-17-8-6-5-7-16(17)20/h5-12H,1-4H3/b21-19-
InChIKeyYGZQSSSCUYCVQJ-VZCXRCSSSA-N
MW421.98 g/mol
LogP4.20
Rot. Bonds4

About 3-[2-(2-chlorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N,4-trimethylbenzenesulfonamide

3-[2-(2-chlorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N,4-trimethylbenzenesulfonamide (PubChem CID 20527113) has the molecular formula C19H20ClN3O2S2 and a molecular weight of 421.98 g/mol. Its IUPAC name is 3-[2-(2-chlorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N,4-trimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[2-(2-chlorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N,4-trimethylbenzenesulfonamide
PubChem CID20527113
Molecular FormulaC19H20ClN3O2S2
Molecular Weight421.98 g/mol
Exact Mass421.07
IUPAC Name3-[2-(2-chlorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N,4-trimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1-c1cs/c(=N\c2ccccc2Cl)n1C
InChIInChI=1S/C19H20ClN3O2S2/c1-13-9-10-14(27(24,25)22(2)3)11-15(13)18-12-26-19(23(18)4)21-17-8-6-5-7-16(17)20/h5-12H,1-4H3/b21-19-
InChIKeyYGZQSSSCUYCVQJ-VZCXRCSSSA-N
XLogP4.20
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.98
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chlorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N,4-trimethylbenzenesulfonamide?
The IUPAC name of 3-[2-(2-chlorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N,4-trimethylbenzenesulfonamide (CID 20527113) is 3-[2-(2-chlorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N,4-trimethylbenzenesulfonamide.
What is the SMILES notation for 3-[2-(2-chlorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N,4-trimethylbenzenesulfonamide?
The canonical SMILES for 3-[2-(2-chlorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N,4-trimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)C)cc1-c1cs/c(=N\c2ccccc2Cl)n1C.
What is the InChIKey of 3-[2-(2-chlorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N,4-trimethylbenzenesulfonamide?
The InChIKey is YGZQSSSCUYCVQJ-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H20ClN3O2S2/c1-13-9-10-14(27(24,25)22(2)3)11-15(13)18-12-26-19(23(18)4)21-17-8-6-5-7-16(17)20/h5-12H,1-4H3/b21-19-.
What are the key properties of 3-[2-(2-chlorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N,4-trimethylbenzenesulfonamide?
3-[2-(2-chlorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N,4-trimethylbenzenesulfonamide has a molecular weight of 421.98 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chlorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N,4-trimethylbenzenesulfonamide is sourced from PubChem (CID 20527113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).