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

C19H20ClN3O3S2 — CID 20527291

IUPAC2-chloro-5-[2-(2-methoxy-4,5-dimethylphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide
SMILESCOc1cc(C)c(C)cc1/N=c1\scc(-c2ccc(Cl)c(S(N)(=O)=O)c2)n1C
InChIInChI=1S/C19H20ClN3O3S2/c1-11-7-15(17(26-4)8-12(11)2)22-19-23(3)16(10-27-19)13-5-6-14(20)18(9-13)28(21,24)25/h5-10H,1-4H3,(H2,21,24,25)/b22-19-
InChIKeyVUOAWAAJBYLNDF-QOCHGBHMSA-N
MW437.97 g/mol
LogP3.91
Rot. Bonds4

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

2-chloro-5-[2-(2-methoxy-4,5-dimethylphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide (PubChem CID 20527291) has the molecular formula C19H20ClN3O3S2 and a molecular weight of 437.97 g/mol. Its IUPAC name is 2-chloro-5-[2-(2-methoxy-4,5-dimethylphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-[2-(2-methoxy-4,5-dimethylphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide
PubChem CID20527291
Molecular FormulaC19H20ClN3O3S2
Molecular Weight437.97 g/mol
Exact Mass437.06
IUPAC Name2-chloro-5-[2-(2-methoxy-4,5-dimethylphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide
SMILESCOc1cc(C)c(C)cc1/N=c1\scc(-c2ccc(Cl)c(S(N)(=O)=O)c2)n1C
InChIInChI=1S/C19H20ClN3O3S2/c1-11-7-15(17(26-4)8-12(11)2)22-19-23(3)16(10-27-19)13-5-6-14(20)18(9-13)28(21,24)25/h5-10H,1-4H3,(H2,21,24,25)/b22-19-
InChIKeyVUOAWAAJBYLNDF-QOCHGBHMSA-N
XLogP3.91
TPSA86.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.97
LogP ≤ 53.91
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-(2-methoxy-4,5-dimethylphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide?
The IUPAC name of 2-chloro-5-[2-(2-methoxy-4,5-dimethylphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide (CID 20527291) is 2-chloro-5-[2-(2-methoxy-4,5-dimethylphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-[2-(2-methoxy-4,5-dimethylphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide?
The canonical SMILES for 2-chloro-5-[2-(2-methoxy-4,5-dimethylphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide is COc1cc(C)c(C)cc1/N=c1\scc(-c2ccc(Cl)c(S(N)(=O)=O)c2)n1C.
What is the InChIKey of 2-chloro-5-[2-(2-methoxy-4,5-dimethylphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide?
The InChIKey is VUOAWAAJBYLNDF-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H20ClN3O3S2/c1-11-7-15(17(26-4)8-12(11)2)22-19-23(3)16(10-27-19)13-5-6-14(20)18(9-13)28(21,24)25/h5-10H,1-4H3,(H2,21,24,25)/b22-19-.
What are the key properties of 2-chloro-5-[2-(2-methoxy-4,5-dimethylphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide?
2-chloro-5-[2-(2-methoxy-4,5-dimethylphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide has a molecular weight of 437.97 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-(2-methoxy-4,5-dimethylphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 20527291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).