3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-ethoxybenzenesulfonamide;hydrochloride

C16H19ClN4O3S3 — CID 87942068

IUPAC3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-ethoxybenzenesulfonamide;hydrochloride
SMILESCCOc1ccc(S(N)(=O)=O)cc1Nc1nc(-c2sc(C)nc2C)cs1.Cl
InChIInChI=1S/C16H18N4O3S3.ClH/c1-4-23-14-6-5-11(26(17,21)22)7-12(14)19-16-20-13(8-24-16)15-9(2)18-10(3)25-15;/h5-8H,4H2,1-3H3,(H,19,20)(H2,17,21,22);1H
InChIKeyXUKWFIIQPMHXSH-UHFFFAOYSA-N
MW447.01 g/mol
LogP4.09
Rot. Bonds6

About 3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-ethoxybenzenesulfonamide;hydrochloride

3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-ethoxybenzenesulfonamide;hydrochloride (PubChem CID 87942068) has the molecular formula C16H19ClN4O3S3 and a molecular weight of 447.01 g/mol. Its IUPAC name is 3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-ethoxybenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-ethoxybenzenesulfonamide;hydrochloride
PubChem CID87942068
Molecular FormulaC16H19ClN4O3S3
Molecular Weight447.01 g/mol
Exact Mass446.03
IUPAC Name3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-ethoxybenzenesulfonamide;hydrochloride
SMILESCCOc1ccc(S(N)(=O)=O)cc1Nc1nc(-c2sc(C)nc2C)cs1.Cl
InChIInChI=1S/C16H18N4O3S3.ClH/c1-4-23-14-6-5-11(26(17,21)22)7-12(14)19-16-20-13(8-24-16)15-9(2)18-10(3)25-15;/h5-8H,4H2,1-3H3,(H,19,20)(H2,17,21,22);1H
InChIKeyXUKWFIIQPMHXSH-UHFFFAOYSA-N
XLogP4.09
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.01
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-ethoxybenzenesulfonamide;hydrochloride?
The IUPAC name of 3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-ethoxybenzenesulfonamide;hydrochloride (CID 87942068) is 3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-ethoxybenzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-ethoxybenzenesulfonamide;hydrochloride?
The canonical SMILES for 3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-ethoxybenzenesulfonamide;hydrochloride is CCOc1ccc(S(N)(=O)=O)cc1Nc1nc(-c2sc(C)nc2C)cs1.Cl.
What is the InChIKey of 3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-ethoxybenzenesulfonamide;hydrochloride?
The InChIKey is XUKWFIIQPMHXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S3.ClH/c1-4-23-14-6-5-11(26(17,21)22)7-12(14)19-16-20-13(8-24-16)15-9(2)18-10(3)25-15;/h5-8H,4H2,1-3H3,(H,19,20)(H2,17,21,22);1H.
What are the key properties of 3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-ethoxybenzenesulfonamide;hydrochloride?
3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-ethoxybenzenesulfonamide;hydrochloride has a molecular weight of 447.01 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-ethoxybenzenesulfonamide;hydrochloride is sourced from PubChem (CID 87942068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).