4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrobromide

C18H18BrN5O3S3 — CID 11834396

IUPAC4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrobromide
SMILESBr.Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4sc(C)nc4C)cs3)cc2)no1
InChIInChI=1S/C18H17N5O3S3.BrH/c1-10-8-16(22-26-10)23-29(24,25)14-6-4-13(5-7-14)20-18-21-15(9-27-18)17-11(2)19-12(3)28-17;/h4-9H,1-3H3,(H,20,21)(H,22,23);1H
InChIKeyHQAQWCLSQBFGGW-UHFFFAOYSA-N
MW528.48 g/mol
LogP5.30
Rot. Bonds6

About 4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrobromide

4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrobromide (PubChem CID 11834396) has the molecular formula C18H18BrN5O3S3 and a molecular weight of 528.48 g/mol. Its IUPAC name is 4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrobromide.

Molecular Properties

Compound Name4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrobromide
PubChem CID11834396
Molecular FormulaC18H18BrN5O3S3
Molecular Weight528.48 g/mol
Exact Mass526.98
IUPAC Name4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrobromide
SMILESBr.Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4sc(C)nc4C)cs3)cc2)no1
InChIInChI=1S/C18H17N5O3S3.BrH/c1-10-8-16(22-26-10)23-29(24,25)14-6-4-13(5-7-14)20-18-21-15(9-27-18)17-11(2)19-12(3)28-17;/h4-9H,1-3H3,(H,20,21)(H,22,23);1H
InChIKeyHQAQWCLSQBFGGW-UHFFFAOYSA-N
XLogP5.30
TPSA110.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.48
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrobromide?
The IUPAC name of 4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrobromide (CID 11834396) is 4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrobromide.
What is the SMILES notation for 4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrobromide?
The canonical SMILES for 4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrobromide is Br.Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4sc(C)nc4C)cs3)cc2)no1.
What is the InChIKey of 4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrobromide?
The InChIKey is HQAQWCLSQBFGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S3.BrH/c1-10-8-16(22-26-10)23-29(24,25)14-6-4-13(5-7-14)20-18-21-15(9-27-18)17-11(2)19-12(3)28-17;/h4-9H,1-3H3,(H,20,21)(H,22,23);1H.
What are the key properties of 4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrobromide?
4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrobromide has a molecular weight of 528.48 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrobromide is sourced from PubChem (CID 11834396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).