2-chloro-N,N-dimethyl-5-[3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-4-yl]benzenesulfonamide

C19H17ClF3N3O2S2 — CID 20527416

IUPAC2-chloro-N,N-dimethyl-5-[3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-4-yl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cc(-c2cs/c(=N\c3ccc(C(F)(F)F)cc3)n2C)ccc1Cl
InChIInChI=1S/C19H17ClF3N3O2S2/c1-25(2)30(27,28)17-10-12(4-9-15(17)20)16-11-29-18(26(16)3)24-14-7-5-13(6-8-14)19(21,22)23/h4-11H,1-3H3/b24-18-
InChIKeyRMAQLXTYSKHPTK-MOHJPFBDSA-N
MW475.95 g/mol
LogP4.91
Rot. Bonds4

About 2-chloro-N,N-dimethyl-5-[3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-4-yl]benzenesulfonamide

2-chloro-N,N-dimethyl-5-[3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-4-yl]benzenesulfonamide (PubChem CID 20527416) has the molecular formula C19H17ClF3N3O2S2 and a molecular weight of 475.95 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-5-[3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N,N-dimethyl-5-[3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-4-yl]benzenesulfonamide
PubChem CID20527416
Molecular FormulaC19H17ClF3N3O2S2
Molecular Weight475.95 g/mol
Exact Mass475.04
IUPAC Name2-chloro-N,N-dimethyl-5-[3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-4-yl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cc(-c2cs/c(=N\c3ccc(C(F)(F)F)cc3)n2C)ccc1Cl
InChIInChI=1S/C19H17ClF3N3O2S2/c1-25(2)30(27,28)17-10-12(4-9-15(17)20)16-11-29-18(26(16)3)24-14-7-5-13(6-8-14)19(21,22)23/h4-11H,1-3H3/b24-18-
InChIKeyRMAQLXTYSKHPTK-MOHJPFBDSA-N
XLogP4.91
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.95
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-N,N-dimethyl-5-[3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-4-yl]benzenesulfonamide?
The IUPAC name of 2-chloro-N,N-dimethyl-5-[3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-4-yl]benzenesulfonamide (CID 20527416) is 2-chloro-N,N-dimethyl-5-[3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N,N-dimethyl-5-[3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-4-yl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N,N-dimethyl-5-[3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-4-yl]benzenesulfonamide is CN(C)S(=O)(=O)c1cc(-c2cs/c(=N\c3ccc(C(F)(F)F)cc3)n2C)ccc1Cl.
What is the InChIKey of 2-chloro-N,N-dimethyl-5-[3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-4-yl]benzenesulfonamide?
The InChIKey is RMAQLXTYSKHPTK-MOHJPFBDSA-N. The full InChI is InChI=1S/C19H17ClF3N3O2S2/c1-25(2)30(27,28)17-10-12(4-9-15(17)20)16-11-29-18(26(16)3)24-14-7-5-13(6-8-14)19(21,22)23/h4-11H,1-3H3/b24-18-.
What are the key properties of 2-chloro-N,N-dimethyl-5-[3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-4-yl]benzenesulfonamide?
2-chloro-N,N-dimethyl-5-[3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-4-yl]benzenesulfonamide has a molecular weight of 475.95 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-dimethyl-5-[3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 20527416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).