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

C19H18BrClF3N3O2S2 — CID 20527415

IUPAC2-chloro-N,N-dimethyl-5-[3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide
SMILESBr.CN(C)S(=O)(=O)c1cc(-c2cs/c(=N\c3ccc(C(F)(F)F)cc3)n2C)ccc1Cl
InChIInChI=1S/C19H17ClF3N3O2S2.BrH/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;1H/b24-18-;
InChIKeySVUOCGCFTVDOKU-XWASNXTISA-N
MW556.86 g/mol
LogP5.49
Rot. Bonds4

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

2-chloro-N,N-dimethyl-5-[3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide (PubChem CID 20527415) has the molecular formula C19H18BrClF3N3O2S2 and a molecular weight of 556.86 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;hydrobromide.

Molecular Properties

Compound Name2-chloro-N,N-dimethyl-5-[3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide
PubChem CID20527415
Molecular FormulaC19H18BrClF3N3O2S2
Molecular Weight556.86 g/mol
Exact Mass554.97
IUPAC Name2-chloro-N,N-dimethyl-5-[3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide
SMILESBr.CN(C)S(=O)(=O)c1cc(-c2cs/c(=N\c3ccc(C(F)(F)F)cc3)n2C)ccc1Cl
InChIInChI=1S/C19H17ClF3N3O2S2.BrH/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;1H/b24-18-;
InChIKeySVUOCGCFTVDOKU-XWASNXTISA-N
XLogP5.49
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.86
LogP ≤ 55.49
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;hydrobromide?
The IUPAC name of 2-chloro-N,N-dimethyl-5-[3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide (CID 20527415) is 2-chloro-N,N-dimethyl-5-[3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide.
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;hydrobromide?
The canonical SMILES for 2-chloro-N,N-dimethyl-5-[3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide is Br.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;hydrobromide?
The InChIKey is SVUOCGCFTVDOKU-XWASNXTISA-N. The full InChI is InChI=1S/C19H17ClF3N3O2S2.BrH/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;1H/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;hydrobromide?
2-chloro-N,N-dimethyl-5-[3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide has a molecular weight of 556.86 g/mol, XLogP of 5.49, 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;hydrobromide is sourced from PubChem (CID 20527415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).