(4-bromo-2-fluorophenyl) 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate

C15H9BrFNO2S2 — CID 18285222

IUPAC(4-bromo-2-fluorophenyl) 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2cccs2)sc1C(=O)Oc1ccc(Br)cc1F
InChIInChI=1S/C15H9BrFNO2S2/c1-8-13(22-14(18-8)12-3-2-6-21-12)15(19)20-11-5-4-9(16)7-10(11)17/h2-7H,1H3
InChIKeySDTVPSLZVKKYJW-UHFFFAOYSA-N
MW398.28 g/mol
LogP5.30
Rot. Bonds3

About (4-bromo-2-fluorophenyl) 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate

(4-bromo-2-fluorophenyl) 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate (PubChem CID 18285222) has the molecular formula C15H9BrFNO2S2 and a molecular weight of 398.28 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl) 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl) 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate
PubChem CID18285222
Molecular FormulaC15H9BrFNO2S2
Molecular Weight398.28 g/mol
Exact Mass396.92
IUPAC Name(4-bromo-2-fluorophenyl) 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2cccs2)sc1C(=O)Oc1ccc(Br)cc1F
InChIInChI=1S/C15H9BrFNO2S2/c1-8-13(22-14(18-8)12-3-2-6-21-12)15(19)20-11-5-4-9(16)7-10(11)17/h2-7H,1H3
InChIKeySDTVPSLZVKKYJW-UHFFFAOYSA-N
XLogP5.30
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.28
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxycarbonylphenyl) 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate
CID 7668495
N-(5-chloro-2-fluorophenyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 134052558
N-[(3-bromophenyl)methyl]-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 55577849
[1-(tert-butylamino)-1-oxopropan-2-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate
CID 43015344
N-(5-tert-butyl-2-methoxyphenyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 7668881
[1-(ethylamino)-1-oxopropan-2-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate
CID 18199433
ethyl 2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxylate
CID 116887456
N-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 103895328
4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbothioamide
CID 82427273
N-(5-chloro-2,4-dimethoxyphenyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 42058339
4-methyl-2-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 9192165
4-methyl-2-thiophen-2-yl-N-(2,2,2-trifluoroethoxy)-1,3-thiazole-5-carboxamide
CID 81341188

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl) 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate?
The IUPAC name of (4-bromo-2-fluorophenyl) 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate (CID 18285222) is (4-bromo-2-fluorophenyl) 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for (4-bromo-2-fluorophenyl) 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate?
The canonical SMILES for (4-bromo-2-fluorophenyl) 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate is Cc1nc(-c2cccs2)sc1C(=O)Oc1ccc(Br)cc1F.
What is the InChIKey of (4-bromo-2-fluorophenyl) 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate?
The InChIKey is SDTVPSLZVKKYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrFNO2S2/c1-8-13(22-14(18-8)12-3-2-6-21-12)15(19)20-11-5-4-9(16)7-10(11)17/h2-7H,1H3.
What are the key properties of (4-bromo-2-fluorophenyl) 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate?
(4-bromo-2-fluorophenyl) 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate has a molecular weight of 398.28 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl) 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 18285222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).