methyl 2-bromo-5-[(3E,6Z)-nona-1,3,6-trien-4-yl]-1,3-thiazole-4-carboxylate

C14H16BrNO2S — CID 142239134

IUPACmethyl 2-bromo-5-[(3E,6Z)-nona-1,3,6-trien-4-yl]-1,3-thiazole-4-carboxylate
SMILESC=C/C=C(\C/C=C\CC)c1sc(Br)nc1C(=O)OC
InChIInChI=1S/C14H16BrNO2S/c1-4-6-7-9-10(8-5-2)12-11(13(17)18-3)16-14(15)19-12/h5-8H,2,4,9H2,1,3H3/b7-6-,10-8+
InChIKeyXLIDRJFMMBHHQF-VAAURPRASA-N
MW342.26 g/mol
LogP4.62
Rot. Bonds6

About methyl 2-bromo-5-[(3E,6Z)-nona-1,3,6-trien-4-yl]-1,3-thiazole-4-carboxylate

methyl 2-bromo-5-[(3E,6Z)-nona-1,3,6-trien-4-yl]-1,3-thiazole-4-carboxylate (PubChem CID 142239134) has the molecular formula C14H16BrNO2S and a molecular weight of 342.26 g/mol. Its IUPAC name is methyl 2-bromo-5-[(3E,6Z)-nona-1,3,6-trien-4-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-5-[(3E,6Z)-nona-1,3,6-trien-4-yl]-1,3-thiazole-4-carboxylate
PubChem CID142239134
Molecular FormulaC14H16BrNO2S
Molecular Weight342.26 g/mol
Exact Mass341.01
IUPAC Namemethyl 2-bromo-5-[(3E,6Z)-nona-1,3,6-trien-4-yl]-1,3-thiazole-4-carboxylate
SMILESC=C/C=C(\C/C=C\CC)c1sc(Br)nc1C(=O)OC
InChIInChI=1S/C14H16BrNO2S/c1-4-6-7-9-10(8-5-2)12-11(13(17)18-3)16-14(15)19-12/h5-8H,2,4,9H2,1,3H3/b7-6-,10-8+
InChIKeyXLIDRJFMMBHHQF-VAAURPRASA-N
XLogP4.62
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-bromo-5-[(3E,6Z)-nona-1,3,6-trien-4-yl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

US11390631, Example 453
CID 126482693
Ethyl 2-bromo-5-prop-2-enyl-1,3-thiazole-4-carboxylate
CID 10516565
Methyl 2-bromo-5-phenyl-1,3-thiazole-4-carboxylate
CID 9814750
Isopropyl 2-bromo-5-isobutylthiazole-4-carboxylate
CID 59226303
Methyl 2-bromo-5-isobutylthiazole-4-carboxylate
CID 59226317
Ethyl 2-bromo-5-phenyl-1,3-thiazole-4-carboxylate
CID 59291550
ethyl 5-[(2E,4E,6E)-7-chloroocta-2,4,6-trien-4-yl]-1,3-thiazole-4-carboxylate
CID 89129644
Methyl 2-bromo-5-cyclopropyl-1,3-thiazole-4-carboxylate
CID 90048468
methyl 5-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1,3-thiazole-4-carboxylate
CID 126482724
Ethyl 5-prop-1-en-2-yl-2-propyl-1,3-thiazole-4-carboxylate
CID 129076391
Ethyl 2-bromo-5-butan-2-yl-1,3-thiazole-4-carboxylate
CID 143284329
Ethyl 2-bromo-5-cyclopropylthiazole-4-carboxylate
CID 156249437

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-[(3E,6Z)-nona-1,3,6-trien-4-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-bromo-5-[(3E,6Z)-nona-1,3,6-trien-4-yl]-1,3-thiazole-4-carboxylate (CID 142239134) is methyl 2-bromo-5-[(3E,6Z)-nona-1,3,6-trien-4-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-bromo-5-[(3E,6Z)-nona-1,3,6-trien-4-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-bromo-5-[(3E,6Z)-nona-1,3,6-trien-4-yl]-1,3-thiazole-4-carboxylate is C=C/C=C(\C/C=C\CC)c1sc(Br)nc1C(=O)OC.
What is the InChIKey of methyl 2-bromo-5-[(3E,6Z)-nona-1,3,6-trien-4-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is XLIDRJFMMBHHQF-VAAURPRASA-N. The full InChI is InChI=1S/C14H16BrNO2S/c1-4-6-7-9-10(8-5-2)12-11(13(17)18-3)16-14(15)19-12/h5-8H,2,4,9H2,1,3H3/b7-6-,10-8+.
What are the key properties of methyl 2-bromo-5-[(3E,6Z)-nona-1,3,6-trien-4-yl]-1,3-thiazole-4-carboxylate?
methyl 2-bromo-5-[(3E,6Z)-nona-1,3,6-trien-4-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 342.26 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-[(3E,6Z)-nona-1,3,6-trien-4-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 142239134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).