4-chloro-N-[4-[2-[(E)-(2-hydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzenesulfonamide

C23H18ClN3O4S2 — CID 135573427

IUPAC4-chloro-N-[4-[2-[(E)-(2-hydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)Nc2ccc(-c3csc(/N=C/c4ccccc4O)n3)cc2)ccc1Cl
InChIInChI=1S/C23H18ClN3O4S2/c1-31-22-12-18(10-11-19(22)24)33(29,30)27-17-8-6-15(7-9-17)20-14-32-23(26-20)25-13-16-4-2-3-5-21(16)28/h2-14,27-28H,1H3/b25-13+
InChIKeyJXNMNOVCKPZDFB-DHRITJCHSA-N
MW500.00 g/mol
LogP5.73
Rot. Bonds7

About 4-chloro-N-[4-[2-[(E)-(2-hydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzenesulfonamide

4-chloro-N-[4-[2-[(E)-(2-hydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzenesulfonamide (PubChem CID 135573427) has the molecular formula C23H18ClN3O4S2 and a molecular weight of 500.00 g/mol. Its IUPAC name is 4-chloro-N-[4-[2-[(E)-(2-hydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[4-[2-[(E)-(2-hydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzenesulfonamide
PubChem CID135573427
Molecular FormulaC23H18ClN3O4S2
Molecular Weight500.00 g/mol
Exact Mass499.04
IUPAC Name4-chloro-N-[4-[2-[(E)-(2-hydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)Nc2ccc(-c3csc(/N=C/c4ccccc4O)n3)cc2)ccc1Cl
InChIInChI=1S/C23H18ClN3O4S2/c1-31-22-12-18(10-11-19(22)24)33(29,30)27-17-8-6-15(7-9-17)20-14-32-23(26-20)25-13-16-4-2-3-5-21(16)28/h2-14,27-28H,1H3/b25-13+
InChIKeyJXNMNOVCKPZDFB-DHRITJCHSA-N
XLogP5.73
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.00
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 108784171
bis(2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol);zinc
CID 135539792
cobalt;bis(2-[(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol)
CID 5225465
2-methoxy-5-[[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]sulfamoyl]benzamide
CID 122286502
4-[(4-chloro-3-methoxyphenyl)sulfonylamino]benzoic acid
CID 39845027
4-chloro-N-[2-[2-[(E)-(2-chlorophenyl)methylideneamino]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 10553008
3-[4-[(E)-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N-(2-fluorophenyl)benzenesulfonamide
CID 166186143
N-[(E)-(2-hydroxyphenyl)methylideneamino]-3,4-dimethoxybenzenesulfonamide
CID 135958003
5-[(2-hydroxyphenyl)methylideneamino]-2-methoxy-N-(4-methoxyphenyl)benzenesulfonamide
CID 135690835
4-methoxy-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 1203751
4-nitro-2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol
CID 135505166
4-chloro-N-[6-[(4-chloro-3-methoxyphenyl)sulfonylamino]-2-pyridinyl]-3-methoxybenzenesulfonamide
CID 71671387

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[2-[(E)-(2-hydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzenesulfonamide?
The IUPAC name of 4-chloro-N-[4-[2-[(E)-(2-hydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzenesulfonamide (CID 135573427) is 4-chloro-N-[4-[2-[(E)-(2-hydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[4-[2-[(E)-(2-hydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[4-[2-[(E)-(2-hydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzenesulfonamide is COc1cc(S(=O)(=O)Nc2ccc(-c3csc(/N=C/c4ccccc4O)n3)cc2)ccc1Cl.
What is the InChIKey of 4-chloro-N-[4-[2-[(E)-(2-hydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzenesulfonamide?
The InChIKey is JXNMNOVCKPZDFB-DHRITJCHSA-N. The full InChI is InChI=1S/C23H18ClN3O4S2/c1-31-22-12-18(10-11-19(22)24)33(29,30)27-17-8-6-15(7-9-17)20-14-32-23(26-20)25-13-16-4-2-3-5-21(16)28/h2-14,27-28H,1H3/b25-13+.
What are the key properties of 4-chloro-N-[4-[2-[(E)-(2-hydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzenesulfonamide?
4-chloro-N-[4-[2-[(E)-(2-hydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzenesulfonamide has a molecular weight of 500.00 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[2-[(E)-(2-hydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzenesulfonamide is sourced from PubChem (CID 135573427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).