2-chloro-5-[2-(5-chloro-2,4-dimethoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide

C18H17Cl2N3O4S2 — CID 20527207

IUPAC2-chloro-5-[2-(5-chloro-2,4-dimethoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide
SMILESCOc1cc(OC)c(/N=c2\scc(-c3ccc(Cl)c(S(N)(=O)=O)c3)n2C)cc1Cl
InChIInChI=1S/C18H17Cl2N3O4S2/c1-23-14(10-4-5-11(19)17(6-10)29(21,24)25)9-28-18(23)22-13-7-12(20)15(26-2)8-16(13)27-3/h4-9H,1-3H3,(H2,21,24,25)/b22-18-
InChIKeyMPUQHPBCRNLIPT-PYCFMQQDSA-N
MW474.39 g/mol
LogP3.96
Rot. Bonds5

About 2-chloro-5-[2-(5-chloro-2,4-dimethoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide

2-chloro-5-[2-(5-chloro-2,4-dimethoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide (PubChem CID 20527207) has the molecular formula C18H17Cl2N3O4S2 and a molecular weight of 474.39 g/mol. Its IUPAC name is 2-chloro-5-[2-(5-chloro-2,4-dimethoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-[2-(5-chloro-2,4-dimethoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide
PubChem CID20527207
Molecular FormulaC18H17Cl2N3O4S2
Molecular Weight474.39 g/mol
Exact Mass473.00
IUPAC Name2-chloro-5-[2-(5-chloro-2,4-dimethoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide
SMILESCOc1cc(OC)c(/N=c2\scc(-c3ccc(Cl)c(S(N)(=O)=O)c3)n2C)cc1Cl
InChIInChI=1S/C18H17Cl2N3O4S2/c1-23-14(10-4-5-11(19)17(6-10)29(21,24)25)9-28-18(23)22-13-7-12(20)15(26-2)8-16(13)27-3/h4-9H,1-3H3,(H2,21,24,25)/b22-18-
InChIKeyMPUQHPBCRNLIPT-PYCFMQQDSA-N
XLogP3.96
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(5-chloro-2,4-dimethoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide?
The IUPAC name of 2-chloro-5-[2-(5-chloro-2,4-dimethoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide (CID 20527207) is 2-chloro-5-[2-(5-chloro-2,4-dimethoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-[2-(5-chloro-2,4-dimethoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide?
The canonical SMILES for 2-chloro-5-[2-(5-chloro-2,4-dimethoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide is COc1cc(OC)c(/N=c2\scc(-c3ccc(Cl)c(S(N)(=O)=O)c3)n2C)cc1Cl.
What is the InChIKey of 2-chloro-5-[2-(5-chloro-2,4-dimethoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide?
The InChIKey is MPUQHPBCRNLIPT-PYCFMQQDSA-N. The full InChI is InChI=1S/C18H17Cl2N3O4S2/c1-23-14(10-4-5-11(19)17(6-10)29(21,24)25)9-28-18(23)22-13-7-12(20)15(26-2)8-16(13)27-3/h4-9H,1-3H3,(H2,21,24,25)/b22-18-.
What are the key properties of 2-chloro-5-[2-(5-chloro-2,4-dimethoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide?
2-chloro-5-[2-(5-chloro-2,4-dimethoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide has a molecular weight of 474.39 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-(5-chloro-2,4-dimethoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 20527207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).