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

C17H16ClN3O3S2 — CID 13091809

IUPAC2-chloro-5-[2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(-c2cs/c(=N\c3ccc(O)cc3)n2C)ccc1Cl
InChIInChI=1S/C17H16ClN3O3S2/c1-19-26(23,24)16-9-11(3-8-14(16)18)15-10-25-17(21(15)2)20-12-4-6-13(22)7-5-12/h3-10,19,22H,1-2H3/b20-17-
InChIKeyBIGQMOCDSDAQKW-JZJYNLBNSA-N
MW409.92 g/mol
LogP3.25
Rot. Bonds4

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

2-chloro-5-[2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-methylbenzenesulfonamide (PubChem CID 13091809) has the molecular formula C17H16ClN3O3S2 and a molecular weight of 409.92 g/mol. Its IUPAC name is 2-chloro-5-[2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-[2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-methylbenzenesulfonamide
PubChem CID13091809
Molecular FormulaC17H16ClN3O3S2
Molecular Weight409.92 g/mol
Exact Mass409.03
IUPAC Name2-chloro-5-[2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(-c2cs/c(=N\c3ccc(O)cc3)n2C)ccc1Cl
InChIInChI=1S/C17H16ClN3O3S2/c1-19-26(23,24)16-9-11(3-8-14(16)18)15-10-25-17(21(15)2)20-12-4-6-13(22)7-5-12/h3-10,19,22H,1-2H3/b20-17-
InChIKeyBIGQMOCDSDAQKW-JZJYNLBNSA-N
XLogP3.25
TPSA83.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 53.25
H-Bond Donors ≤ 52
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-hydroxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 2-chloro-5-[2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-methylbenzenesulfonamide (CID 13091809) is 2-chloro-5-[2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-5-[2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 2-chloro-5-[2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cc(-c2cs/c(=N\c3ccc(O)cc3)n2C)ccc1Cl.
What is the InChIKey of 2-chloro-5-[2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-methylbenzenesulfonamide?
The InChIKey is BIGQMOCDSDAQKW-JZJYNLBNSA-N. The full InChI is InChI=1S/C17H16ClN3O3S2/c1-19-26(23,24)16-9-11(3-8-14(16)18)15-10-25-17(21(15)2)20-12-4-6-13(22)7-5-12/h3-10,19,22H,1-2H3/b20-17-.
What are the key properties of 2-chloro-5-[2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-methylbenzenesulfonamide?
2-chloro-5-[2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-methylbenzenesulfonamide has a molecular weight of 409.92 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 13091809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).