5-[2-(3-bromophenyl)-3-chloropropyl]-1,3-thiazole

C12H11BrClNS — CID 112645361

IUPAC5-[2-(3-bromophenyl)-3-chloropropyl]-1,3-thiazole
SMILESClCC(Cc1cncs1)c1cccc(Br)c1
InChIInChI=1S/C12H11BrClNS/c13-11-3-1-2-9(4-11)10(6-14)5-12-7-15-8-16-12/h1-4,7-8,10H,5-6H2
InChIKeyILAYFLWUFAZKQQ-UHFFFAOYSA-N
MW316.65 g/mol
LogP4.47
Rot. Bonds4

About 5-[2-(3-bromophenyl)-3-chloropropyl]-1,3-thiazole

5-[2-(3-bromophenyl)-3-chloropropyl]-1,3-thiazole (PubChem CID 112645361) has the molecular formula C12H11BrClNS and a molecular weight of 316.65 g/mol. Its IUPAC name is 5-[2-(3-bromophenyl)-3-chloropropyl]-1,3-thiazole.

Molecular Properties

Compound Name5-[2-(3-bromophenyl)-3-chloropropyl]-1,3-thiazole
PubChem CID112645361
Molecular FormulaC12H11BrClNS
Molecular Weight316.65 g/mol
Exact Mass314.95
IUPAC Name5-[2-(3-bromophenyl)-3-chloropropyl]-1,3-thiazole
SMILESClCC(Cc1cncs1)c1cccc(Br)c1
InChIInChI=1S/C12H11BrClNS/c13-11-3-1-2-9(4-11)10(6-14)5-12-7-15-8-16-12/h1-4,7-8,10H,5-6H2
InChIKeyILAYFLWUFAZKQQ-UHFFFAOYSA-N
XLogP4.47
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.65
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromophenyl)-3-(1,3-thiazol-5-yl)propanoic acid
CID 112641517
2-(3-chlorophenyl)-3-(1,3-thiazol-5-yl)propan-1-ol
CID 112645258
[2-(3-bromophenyl)-3-chloropropyl]-trimethylsilane
CID 106324242
5-[[(R)-(3-bromophenyl)-phenylmethyl]sulfanylmethyl]-1,3-thiazole
CID 175708552
1-(3-bromophenyl)sulfanyl-3-(1,3-thiazol-5-yl)propan-2-ol
CID 112642587
2-(3-chlorophenyl)-N-propan-2-yl-3-(1,3-thiazol-5-yl)propan-1-amine
CID 112644220
4-bromo-1-[2-(3-bromophenyl)-3-chloropropyl]-2-fluorobenzene
CID 79433512
4-bromo-2-[2-(3-bromophenyl)-3-chloropropyl]-1-fluorobenzene
CID 79431234
4-bromo-2-[2-(4-bromophenyl)-3-chloropropyl]thiophene
CID 79434241
2-methyl-N-[2-(3-methylphenyl)-3-(1,3-thiazol-5-yl)propyl]propan-2-amine
CID 115979447
1-[2-(3-bromophenyl)-3-chloropropyl]-2,4-difluorobenzene
CID 79432007
N-[2-(3-fluorophenyl)-3-(1,3-thiazol-5-yl)propyl]-2-methylpropan-1-amine
CID 115979461

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-bromophenyl)-3-chloropropyl]-1,3-thiazole?
The IUPAC name of 5-[2-(3-bromophenyl)-3-chloropropyl]-1,3-thiazole (CID 112645361) is 5-[2-(3-bromophenyl)-3-chloropropyl]-1,3-thiazole.
What is the SMILES notation for 5-[2-(3-bromophenyl)-3-chloropropyl]-1,3-thiazole?
The canonical SMILES for 5-[2-(3-bromophenyl)-3-chloropropyl]-1,3-thiazole is ClCC(Cc1cncs1)c1cccc(Br)c1.
What is the InChIKey of 5-[2-(3-bromophenyl)-3-chloropropyl]-1,3-thiazole?
The InChIKey is ILAYFLWUFAZKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClNS/c13-11-3-1-2-9(4-11)10(6-14)5-12-7-15-8-16-12/h1-4,7-8,10H,5-6H2.
What are the key properties of 5-[2-(3-bromophenyl)-3-chloropropyl]-1,3-thiazole?
5-[2-(3-bromophenyl)-3-chloropropyl]-1,3-thiazole has a molecular weight of 316.65 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-bromophenyl)-3-chloropropyl]-1,3-thiazole is sourced from PubChem (CID 112645361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).