methyl (2E,4E)-6-(5-bromo-1,3-thiazol-2-yl)-2-[(Z)-prop-1-enyl]hepta-2,4,6-trienoate

C14H14BrNO2S — CID 163551701

IUPACmethyl (2E,4E)-6-(5-bromo-1,3-thiazol-2-yl)-2-[(Z)-prop-1-enyl]hepta-2,4,6-trienoate
SMILESC=C(/C=C/C=C(\C=C/C)C(=O)OC)c1ncc(Br)s1
InChIInChI=1S/C14H14BrNO2S/c1-4-6-11(14(17)18-3)8-5-7-10(2)13-16-9-12(15)19-13/h4-9H,2H2,1,3H3/b6-4-,7-5+,11-8+
InChIKeyFJPRVKHYTCBWPT-LFENBZGZSA-N
MW340.24 g/mol
LogP4.15
Rot. Bonds5

About methyl (2E,4E)-6-(5-bromo-1,3-thiazol-2-yl)-2-[(Z)-prop-1-enyl]hepta-2,4,6-trienoate

methyl (2E,4E)-6-(5-bromo-1,3-thiazol-2-yl)-2-[(Z)-prop-1-enyl]hepta-2,4,6-trienoate (PubChem CID 163551701) has the molecular formula C14H14BrNO2S and a molecular weight of 340.24 g/mol. Its IUPAC name is methyl (2E,4E)-6-(5-bromo-1,3-thiazol-2-yl)-2-[(Z)-prop-1-enyl]hepta-2,4,6-trienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-6-(5-bromo-1,3-thiazol-2-yl)-2-[(Z)-prop-1-enyl]hepta-2,4,6-trienoate
PubChem CID163551701
Molecular FormulaC14H14BrNO2S
Molecular Weight340.24 g/mol
Exact Mass338.99
IUPAC Namemethyl (2E,4E)-6-(5-bromo-1,3-thiazol-2-yl)-2-[(Z)-prop-1-enyl]hepta-2,4,6-trienoate
SMILESC=C(/C=C/C=C(\C=C/C)C(=O)OC)c1ncc(Br)s1
InChIInChI=1S/C14H14BrNO2S/c1-4-6-11(14(17)18-3)8-5-7-10(2)13-16-9-12(15)19-13/h4-9H,2H2,1,3H3/b6-4-,7-5+,11-8+
InChIKeyFJPRVKHYTCBWPT-LFENBZGZSA-N
XLogP4.15
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2E,4E)-6-(5-bromo-1,3-thiazol-2-yl)-2-[(Z)-prop-1-enyl]hepta-2,4,6-trienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3Z)-5-[5-(aminomethyl)-1,3-thiazol-2-yl]-2-methylidenehexa-3,5-dienoate
CID 145277501

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-6-(5-bromo-1,3-thiazol-2-yl)-2-[(Z)-prop-1-enyl]hepta-2,4,6-trienoate?
The IUPAC name of methyl (2E,4E)-6-(5-bromo-1,3-thiazol-2-yl)-2-[(Z)-prop-1-enyl]hepta-2,4,6-trienoate (CID 163551701) is methyl (2E,4E)-6-(5-bromo-1,3-thiazol-2-yl)-2-[(Z)-prop-1-enyl]hepta-2,4,6-trienoate.
What is the SMILES notation for methyl (2E,4E)-6-(5-bromo-1,3-thiazol-2-yl)-2-[(Z)-prop-1-enyl]hepta-2,4,6-trienoate?
The canonical SMILES for methyl (2E,4E)-6-(5-bromo-1,3-thiazol-2-yl)-2-[(Z)-prop-1-enyl]hepta-2,4,6-trienoate is C=C(/C=C/C=C(\C=C/C)C(=O)OC)c1ncc(Br)s1.
What is the InChIKey of methyl (2E,4E)-6-(5-bromo-1,3-thiazol-2-yl)-2-[(Z)-prop-1-enyl]hepta-2,4,6-trienoate?
The InChIKey is FJPRVKHYTCBWPT-LFENBZGZSA-N. The full InChI is InChI=1S/C14H14BrNO2S/c1-4-6-11(14(17)18-3)8-5-7-10(2)13-16-9-12(15)19-13/h4-9H,2H2,1,3H3/b6-4-,7-5+,11-8+.
What are the key properties of methyl (2E,4E)-6-(5-bromo-1,3-thiazol-2-yl)-2-[(Z)-prop-1-enyl]hepta-2,4,6-trienoate?
methyl (2E,4E)-6-(5-bromo-1,3-thiazol-2-yl)-2-[(Z)-prop-1-enyl]hepta-2,4,6-trienoate has a molecular weight of 340.24 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-6-(5-bromo-1,3-thiazol-2-yl)-2-[(Z)-prop-1-enyl]hepta-2,4,6-trienoate is sourced from PubChem (CID 163551701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).