ethyl 3-(3-bromo-5-chlorophenyl)-3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoate

C15H13BrClNO2S — CID 123371652

IUPACethyl 3-(3-bromo-5-chlorophenyl)-3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoate
SMILESCCOC(=O)C=C(c1cc(Cl)cc(Br)c1)c1ncc(C)s1
InChIInChI=1S/C15H13BrClNO2S/c1-3-20-14(19)7-13(15-18-8-9(2)21-15)10-4-11(16)6-12(17)5-10/h4-8H,3H2,1-2H3
InChIKeyWLIBLQNJVAVQIV-UHFFFAOYSA-N
MW386.70 g/mol
LogP4.86
Rot. Bonds4

About ethyl 3-(3-bromo-5-chlorophenyl)-3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoate

ethyl 3-(3-bromo-5-chlorophenyl)-3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoate (PubChem CID 123371652) has the molecular formula C15H13BrClNO2S and a molecular weight of 386.70 g/mol. Its IUPAC name is ethyl 3-(3-bromo-5-chlorophenyl)-3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(3-bromo-5-chlorophenyl)-3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoate
PubChem CID123371652
Molecular FormulaC15H13BrClNO2S
Molecular Weight386.70 g/mol
Exact Mass384.95
IUPAC Nameethyl 3-(3-bromo-5-chlorophenyl)-3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoate
SMILESCCOC(=O)C=C(c1cc(Cl)cc(Br)c1)c1ncc(C)s1
InChIInChI=1S/C15H13BrClNO2S/c1-3-20-14(19)7-13(15-18-8-9(2)21-15)10-4-11(16)6-12(17)5-10/h4-8H,3H2,1-2H3
InChIKeyWLIBLQNJVAVQIV-UHFFFAOYSA-N
XLogP4.86
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.70
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(2-methoxy-5-phenylmethoxyphenyl)-3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoate
CID 123669003
1,2-bis(3-bromo-5-chlorophenyl)ethane-1,2-dione
CID 139745262
1-(3-bromo-5-chlorophenyl)-3-methylbut-2-en-1-one
CID 107944599
ethyl 3-(3-chlorophenyl)-3-(3-propoxyphenyl)prop-2-enoate
CID 54364590
3-bromo-5-chlorobenzamide
CID 53417471
ethyl 3-[(3-bromo-5-chlorobenzoyl)amino]propanoate
CID 103826754
ethyl 2-(3-bromo-5-chlorophenyl)propanoate
CID 57458807
3-bromo-5-chlorobenzoyl chloride
CID 50998129
ethyl 2-(3-bromo-5-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 91926224
(3-bromo-5-chlorophenyl)-(5-methyl-3-pyridinyl)methanone
CID 107944693
ethyl 2-[(3-bromo-5-chlorobenzoyl)-cyclopropylamino]acetate
CID 103826852
N-(5-amino-1,3,4-thiadiazol-2-yl)-3-bromo-5-chlorobenzamide
CID 114019051

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-bromo-5-chlorophenyl)-3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoate?
The IUPAC name of ethyl 3-(3-bromo-5-chlorophenyl)-3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoate (CID 123371652) is ethyl 3-(3-bromo-5-chlorophenyl)-3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(3-bromo-5-chlorophenyl)-3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoate?
The canonical SMILES for ethyl 3-(3-bromo-5-chlorophenyl)-3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoate is CCOC(=O)C=C(c1cc(Cl)cc(Br)c1)c1ncc(C)s1.
What is the InChIKey of ethyl 3-(3-bromo-5-chlorophenyl)-3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoate?
The InChIKey is WLIBLQNJVAVQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClNO2S/c1-3-20-14(19)7-13(15-18-8-9(2)21-15)10-4-11(16)6-12(17)5-10/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 3-(3-bromo-5-chlorophenyl)-3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoate?
ethyl 3-(3-bromo-5-chlorophenyl)-3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoate has a molecular weight of 386.70 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-bromo-5-chlorophenyl)-3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoate is sourced from PubChem (CID 123371652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).