3-[2-(4-methoxyphenyl)imino-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol;hydrobromide

C23H28BrN3O5S2 — CID 6602843

IUPAC3-[2-(4-methoxyphenyl)imino-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol;hydrobromide
SMILESBr.COc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CCCO)cc1
InChIInChI=1S/C23H27N3O5S2.BrH/c1-30-20-7-5-19(6-8-20)24-23-26(11-2-14-27)22(17-32-23)18-3-9-21(10-4-18)33(28,29)25-12-15-31-16-13-25;/h3-10,17,27H,2,11-16H2,1H3;1H/b24-23-;
InChIKeyYKSJEAXFJYBECN-DCXSSQDFSA-N
MW570.53 g/mol
LogP3.44
Rot. Bonds8

About 3-[2-(4-methoxyphenyl)imino-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol;hydrobromide

3-[2-(4-methoxyphenyl)imino-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol;hydrobromide (PubChem CID 6602843) has the molecular formula C23H28BrN3O5S2 and a molecular weight of 570.53 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)imino-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol;hydrobromide.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)imino-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol;hydrobromide
PubChem CID6602843
Molecular FormulaC23H28BrN3O5S2
Molecular Weight570.53 g/mol
Exact Mass569.07
IUPAC Name3-[2-(4-methoxyphenyl)imino-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol;hydrobromide
SMILESBr.COc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CCCO)cc1
InChIInChI=1S/C23H27N3O5S2.BrH/c1-30-20-7-5-19(6-8-20)24-23-26(11-2-14-27)22(17-32-23)18-3-9-21(10-4-18)33(28,29)25-12-15-31-16-13-25;/h3-10,17,27H,2,11-16H2,1H3;1H/b24-23-;
InChIKeyYKSJEAXFJYBECN-DCXSSQDFSA-N
XLogP3.44
TPSA93.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.53
LogP ≤ 53.44
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 3-[2-(4-methoxyphenyl)imino-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol;hydrobromide?
The IUPAC name of 3-[2-(4-methoxyphenyl)imino-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol;hydrobromide (CID 6602843) is 3-[2-(4-methoxyphenyl)imino-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol;hydrobromide.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)imino-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol;hydrobromide?
The canonical SMILES for 3-[2-(4-methoxyphenyl)imino-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol;hydrobromide is Br.COc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CCCO)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)imino-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol;hydrobromide?
The InChIKey is YKSJEAXFJYBECN-DCXSSQDFSA-N. The full InChI is InChI=1S/C23H27N3O5S2.BrH/c1-30-20-7-5-19(6-8-20)24-23-26(11-2-14-27)22(17-32-23)18-3-9-21(10-4-18)33(28,29)25-12-15-31-16-13-25;/h3-10,17,27H,2,11-16H2,1H3;1H/b24-23-;.
What are the key properties of 3-[2-(4-methoxyphenyl)imino-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol;hydrobromide?
3-[2-(4-methoxyphenyl)imino-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol;hydrobromide has a molecular weight of 570.53 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)imino-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol;hydrobromide is sourced from PubChem (CID 6602843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).