4-(5-chlorothiophen-2-yl)-2-(thiophen-2-ylsulfonylmethyl)-1,3-thiazole;hydrobromide

C12H9BrClNO2S4 — CID 2809432

IUPAC4-(5-chlorothiophen-2-yl)-2-(thiophen-2-ylsulfonylmethyl)-1,3-thiazole;hydrobromide
SMILESBr.O=S(=O)(Cc1nc(-c2ccc(Cl)s2)cs1)c1cccs1
InChIInChI=1S/C12H8ClNO2S4.BrH/c13-10-4-3-9(19-10)8-6-18-11(14-8)7-20(15,16)12-2-1-5-17-12;/h1-6H,7H2;1H
InChIKeyLZAVSLGFPNSYCS-UHFFFAOYSA-N
MW442.83 g/mol
LogP5.14
Rot. Bonds4

About 4-(5-chlorothiophen-2-yl)-2-(thiophen-2-ylsulfonylmethyl)-1,3-thiazole;hydrobromide

4-(5-chlorothiophen-2-yl)-2-(thiophen-2-ylsulfonylmethyl)-1,3-thiazole;hydrobromide (PubChem CID 2809432) has the molecular formula C12H9BrClNO2S4 and a molecular weight of 442.83 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)-2-(thiophen-2-ylsulfonylmethyl)-1,3-thiazole;hydrobromide.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)-2-(thiophen-2-ylsulfonylmethyl)-1,3-thiazole;hydrobromide
PubChem CID2809432
Molecular FormulaC12H9BrClNO2S4
Molecular Weight442.83 g/mol
Exact Mass440.84
IUPAC Name4-(5-chlorothiophen-2-yl)-2-(thiophen-2-ylsulfonylmethyl)-1,3-thiazole;hydrobromide
SMILESBr.O=S(=O)(Cc1nc(-c2ccc(Cl)s2)cs1)c1cccs1
InChIInChI=1S/C12H8ClNO2S4.BrH/c13-10-4-3-9(19-10)8-6-18-11(14-8)7-20(15,16)12-2-1-5-17-12;/h1-6H,7H2;1H
InChIKeyLZAVSLGFPNSYCS-UHFFFAOYSA-N
XLogP5.14
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.83
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophen-2-yl)-2-(thiophen-2-ylsulfonylmethyl)-1,3-thiazole;hydrobromide?
The IUPAC name of 4-(5-chlorothiophen-2-yl)-2-(thiophen-2-ylsulfonylmethyl)-1,3-thiazole;hydrobromide (CID 2809432) is 4-(5-chlorothiophen-2-yl)-2-(thiophen-2-ylsulfonylmethyl)-1,3-thiazole;hydrobromide.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)-2-(thiophen-2-ylsulfonylmethyl)-1,3-thiazole;hydrobromide?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)-2-(thiophen-2-ylsulfonylmethyl)-1,3-thiazole;hydrobromide is Br.O=S(=O)(Cc1nc(-c2ccc(Cl)s2)cs1)c1cccs1.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)-2-(thiophen-2-ylsulfonylmethyl)-1,3-thiazole;hydrobromide?
The InChIKey is LZAVSLGFPNSYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO2S4.BrH/c13-10-4-3-9(19-10)8-6-18-11(14-8)7-20(15,16)12-2-1-5-17-12;/h1-6H,7H2;1H.
What are the key properties of 4-(5-chlorothiophen-2-yl)-2-(thiophen-2-ylsulfonylmethyl)-1,3-thiazole;hydrobromide?
4-(5-chlorothiophen-2-yl)-2-(thiophen-2-ylsulfonylmethyl)-1,3-thiazole;hydrobromide has a molecular weight of 442.83 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophen-2-yl)-2-(thiophen-2-ylsulfonylmethyl)-1,3-thiazole;hydrobromide is sourced from PubChem (CID 2809432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).