2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide

C19H20ClN3O3S2 — CID 20527220

IUPAC2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc(/N=c2\scc(-c3ccc(Cl)c(S(=O)(=O)N(C)C)c3)n2C)cc1
InChIInChI=1S/C19H20ClN3O3S2/c1-22(2)28(24,25)18-11-13(5-10-16(18)20)17-12-27-19(23(17)3)21-14-6-8-15(26-4)9-7-14/h5-12H,1-4H3/b21-19-
InChIKeyBQABBIPVAKAGOQ-VZCXRCSSSA-N
MW437.97 g/mol
LogP3.90
Rot. Bonds5

About 2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide

2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 20527220) has the molecular formula C19H20ClN3O3S2 and a molecular weight of 437.97 g/mol. Its IUPAC name is 2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID20527220
Molecular FormulaC19H20ClN3O3S2
Molecular Weight437.97 g/mol
Exact Mass437.06
IUPAC Name2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc(/N=c2\scc(-c3ccc(Cl)c(S(=O)(=O)N(C)C)c3)n2C)cc1
InChIInChI=1S/C19H20ClN3O3S2/c1-22(2)28(24,25)18-11-13(5-10-16(18)20)17-12-27-19(23(17)3)21-14-6-8-15(26-4)9-7-14/h5-12H,1-4H3/b21-19-
InChIKeyBQABBIPVAKAGOQ-VZCXRCSSSA-N
XLogP3.90
TPSA63.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.97
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide (CID 20527220) is 2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide is COc1ccc(/N=c2\scc(-c3ccc(Cl)c(S(=O)(=O)N(C)C)c3)n2C)cc1.
What is the InChIKey of 2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is BQABBIPVAKAGOQ-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H20ClN3O3S2/c1-22(2)28(24,25)18-11-13(5-10-16(18)20)17-12-27-19(23(17)3)21-14-6-8-15(26-4)9-7-14/h5-12H,1-4H3/b21-19-.
What are the key properties of 2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide?
2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 437.97 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 20527220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).