[2-(3-bromophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

C15H13BrN2O3S — CID 7469126

IUPAC[2-(3-bromophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCC(=O)c2cccc(Br)c2)cs1
InChIInChI=1S/C15H13BrN2O3S/c1-2-6-17-15-18-12(9-22-15)14(20)21-8-13(19)10-4-3-5-11(16)7-10/h2-5,7,9H,1,6,8H2,(H,17,18)
InChIKeyKFFJFYHKRRJQCQ-UHFFFAOYSA-N
MW381.25 g/mol
LogP3.54
Rot. Bonds7

About [2-(3-bromophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

[2-(3-bromophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (PubChem CID 7469126) has the molecular formula C15H13BrN2O3S and a molecular weight of 381.25 g/mol. Its IUPAC name is [2-(3-bromophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(3-bromophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
PubChem CID7469126
Molecular FormulaC15H13BrN2O3S
Molecular Weight381.25 g/mol
Exact Mass379.98
IUPAC Name[2-(3-bromophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCC(=O)c2cccc(Br)c2)cs1
InChIInChI=1S/C15H13BrN2O3S/c1-2-6-17-15-18-12(9-22-15)14(20)21-8-13(19)10-4-3-5-11(16)7-10/h2-5,7,9H,1,6,8H2,(H,17,18)
InChIKeyKFFJFYHKRRJQCQ-UHFFFAOYSA-N
XLogP3.54
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.25
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-Methylphenyl)-1-oxopropan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 16273810
[2-(4-Fluorophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2706471
Phenacyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2706473
[2-(4-Chlorophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2706470
(2-Aminothiazol-4-yl)methyl 4-bromobenzoate
CID 57380208
[4-(4-Fluorophenyl)-4-oxobutyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 7469097
[2-(3,4-Difluorophenyl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 7957254
[2-(4-Fluorophenyl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 7957320
[2-(3,4-Difluorophenyl)-2-oxoethyl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate
CID 8447242
[2-(4-Fluorophenyl)-2-oxoethyl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate
CID 8447590
[2-(3-Fluorophenyl)-2-oxoethyl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate
CID 8676857
[2-(3-Fluorophenyl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 8676984

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-(3-bromophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (CID 7469126) is [2-(3-bromophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-(3-bromophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-(3-bromophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is C=CCNc1nc(C(=O)OCC(=O)c2cccc(Br)c2)cs1.
What is the InChIKey of [2-(3-bromophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is KFFJFYHKRRJQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O3S/c1-2-6-17-15-18-12(9-22-15)14(20)21-8-13(19)10-4-3-5-11(16)7-10/h2-5,7,9H,1,6,8H2,(H,17,18).
What are the key properties of [2-(3-bromophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
[2-(3-bromophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 381.25 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 7469126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).