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

C18H18ClN3O3S2 — CID 20527121

IUPAC2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(-c2cs/c(=N\c3ccc(OC)cc3)n2C)ccc1Cl
InChIInChI=1S/C18H18ClN3O3S2/c1-20-27(23,24)17-10-12(4-9-15(17)19)16-11-26-18(22(16)2)21-13-5-7-14(25-3)8-6-13/h4-11,20H,1-3H3/b21-18-
InChIKeyMKIZWKBFBDHHHH-UZYVYHOESA-N
MW423.95 g/mol
LogP3.56
Rot. Bonds5

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

2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-methylbenzenesulfonamide (PubChem CID 20527121) has the molecular formula C18H18ClN3O3S2 and a molecular weight of 423.95 g/mol. Its IUPAC name is 2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-methylbenzenesulfonamide
PubChem CID20527121
Molecular FormulaC18H18ClN3O3S2
Molecular Weight423.95 g/mol
Exact Mass423.05
IUPAC Name2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(-c2cs/c(=N\c3ccc(OC)cc3)n2C)ccc1Cl
InChIInChI=1S/C18H18ClN3O3S2/c1-20-27(23,24)17-10-12(4-9-15(17)19)16-11-26-18(22(16)2)21-13-5-7-14(25-3)8-6-13/h4-11,20H,1-3H3/b21-18-
InChIKeyMKIZWKBFBDHHHH-UZYVYHOESA-N
XLogP3.56
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 53.56
H-Bond Donors ≤ 51
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-methylbenzenesulfonamide?
The IUPAC name of 2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-methylbenzenesulfonamide (CID 20527121) is 2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cc(-c2cs/c(=N\c3ccc(OC)cc3)n2C)ccc1Cl.
What is the InChIKey of 2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-methylbenzenesulfonamide?
The InChIKey is MKIZWKBFBDHHHH-UZYVYHOESA-N. The full InChI is InChI=1S/C18H18ClN3O3S2/c1-20-27(23,24)17-10-12(4-9-15(17)19)16-11-26-18(22(16)2)21-13-5-7-14(25-3)8-6-13/h4-11,20H,1-3H3/b21-18-.
What are the key properties of 2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-methylbenzenesulfonamide?
2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-methylbenzenesulfonamide has a molecular weight of 423.95 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 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-methylbenzenesulfonamide is sourced from PubChem (CID 20527121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).