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

C19H20ClN3O5S2 — CID 20527337

IUPAC2-chloro-5-[3-methyl-2-(3,4,5-trimethoxyphenyl)imino-1,3-thiazol-4-yl]benzenesulfonamide
SMILESCOc1cc(/N=c2\scc(-c3ccc(Cl)c(S(N)(=O)=O)c3)n2C)cc(OC)c1OC
InChIInChI=1S/C19H20ClN3O5S2/c1-23-14(11-5-6-13(20)17(7-11)30(21,24)25)10-29-19(23)22-12-8-15(26-2)18(28-4)16(9-12)27-3/h5-10H,1-4H3,(H2,21,24,25)/b22-19-
InChIKeyZCFKBCLWSQKHGG-QOCHGBHMSA-N
MW469.97 g/mol
LogP3.31
Rot. Bonds6

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

2-chloro-5-[3-methyl-2-(3,4,5-trimethoxyphenyl)imino-1,3-thiazol-4-yl]benzenesulfonamide (PubChem CID 20527337) has the molecular formula C19H20ClN3O5S2 and a molecular weight of 469.97 g/mol. Its IUPAC name is 2-chloro-5-[3-methyl-2-(3,4,5-trimethoxyphenyl)imino-1,3-thiazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-[3-methyl-2-(3,4,5-trimethoxyphenyl)imino-1,3-thiazol-4-yl]benzenesulfonamide
PubChem CID20527337
Molecular FormulaC19H20ClN3O5S2
Molecular Weight469.97 g/mol
Exact Mass469.05
IUPAC Name2-chloro-5-[3-methyl-2-(3,4,5-trimethoxyphenyl)imino-1,3-thiazol-4-yl]benzenesulfonamide
SMILESCOc1cc(/N=c2\scc(-c3ccc(Cl)c(S(N)(=O)=O)c3)n2C)cc(OC)c1OC
InChIInChI=1S/C19H20ClN3O5S2/c1-23-14(11-5-6-13(20)17(7-11)30(21,24)25)10-29-19(23)22-12-8-15(26-2)18(28-4)16(9-12)27-3/h5-10H,1-4H3,(H2,21,24,25)/b22-19-
InChIKeyZCFKBCLWSQKHGG-QOCHGBHMSA-N
XLogP3.31
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.97
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[3-methyl-2-(3,4,5-trimethoxyphenyl)imino-1,3-thiazol-4-yl]benzenesulfonamide?
The IUPAC name of 2-chloro-5-[3-methyl-2-(3,4,5-trimethoxyphenyl)imino-1,3-thiazol-4-yl]benzenesulfonamide (CID 20527337) is 2-chloro-5-[3-methyl-2-(3,4,5-trimethoxyphenyl)imino-1,3-thiazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-[3-methyl-2-(3,4,5-trimethoxyphenyl)imino-1,3-thiazol-4-yl]benzenesulfonamide?
The canonical SMILES for 2-chloro-5-[3-methyl-2-(3,4,5-trimethoxyphenyl)imino-1,3-thiazol-4-yl]benzenesulfonamide is COc1cc(/N=c2\scc(-c3ccc(Cl)c(S(N)(=O)=O)c3)n2C)cc(OC)c1OC.
What is the InChIKey of 2-chloro-5-[3-methyl-2-(3,4,5-trimethoxyphenyl)imino-1,3-thiazol-4-yl]benzenesulfonamide?
The InChIKey is ZCFKBCLWSQKHGG-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H20ClN3O5S2/c1-23-14(11-5-6-13(20)17(7-11)30(21,24)25)10-29-19(23)22-12-8-15(26-2)18(28-4)16(9-12)27-3/h5-10H,1-4H3,(H2,21,24,25)/b22-19-.
What are the key properties of 2-chloro-5-[3-methyl-2-(3,4,5-trimethoxyphenyl)imino-1,3-thiazol-4-yl]benzenesulfonamide?
2-chloro-5-[3-methyl-2-(3,4,5-trimethoxyphenyl)imino-1,3-thiazol-4-yl]benzenesulfonamide has a molecular weight of 469.97 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-methyl-2-(3,4,5-trimethoxyphenyl)imino-1,3-thiazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 20527337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).