(Z,4Z)-2-[[4-[(4E,6Z)-octa-1,4,6-trien-4-yl]-1,3-thiazol-2-yl]methylamino]-4-prop-2-enylideneoct-5-enoic acid

C23H30N2O2S — CID 143265956

IUPAC(Z,4Z)-2-[[4-[(4E,6Z)-octa-1,4,6-trien-4-yl]-1,3-thiazol-2-yl]methylamino]-4-prop-2-enylideneoct-5-enoic acid
SMILESC=C/C=C(\C=C/CC)CC(NCc1nc(/C(=C/C=C\C)CC=C)cs1)C(=O)O
InChIInChI=1S/C23H30N2O2S/c1-5-9-13-18(11-7-3)15-20(23(26)27)24-16-22-25-21(17-28-22)19(12-8-4)14-10-6-2/h6-11,13-14,17,20,24H,3-5,12,15-16H2,1-2H3,(H,26,27)/b10-6-,13-9-,18-11+,19-14+
InChIKeyDJPCZFHLMUGPIK-SJBGYFBGSA-N
MW398.57 g/mol
LogP5.69
Rot. Bonds13

About (Z,4Z)-2-[[4-[(4E,6Z)-octa-1,4,6-trien-4-yl]-1,3-thiazol-2-yl]methylamino]-4-prop-2-enylideneoct-5-enoic acid

(Z,4Z)-2-[[4-[(4E,6Z)-octa-1,4,6-trien-4-yl]-1,3-thiazol-2-yl]methylamino]-4-prop-2-enylideneoct-5-enoic acid (PubChem CID 143265956) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is (Z,4Z)-2-[[4-[(4E,6Z)-octa-1,4,6-trien-4-yl]-1,3-thiazol-2-yl]methylamino]-4-prop-2-enylideneoct-5-enoic acid.

Molecular Properties

Compound Name(Z,4Z)-2-[[4-[(4E,6Z)-octa-1,4,6-trien-4-yl]-1,3-thiazol-2-yl]methylamino]-4-prop-2-enylideneoct-5-enoic acid
PubChem CID143265956
Molecular FormulaC23H30N2O2S
Molecular Weight398.57 g/mol
Exact Mass398.20
IUPAC Name(Z,4Z)-2-[[4-[(4E,6Z)-octa-1,4,6-trien-4-yl]-1,3-thiazol-2-yl]methylamino]-4-prop-2-enylideneoct-5-enoic acid
SMILESC=C/C=C(\C=C/CC)CC(NCc1nc(/C(=C/C=C\C)CC=C)cs1)C(=O)O
InChIInChI=1S/C23H30N2O2S/c1-5-9-13-18(11-7-3)15-20(23(26)27)24-16-22-25-21(17-28-22)19(12-8-4)14-10-6-2/h6-11,13-14,17,20,24H,3-5,12,15-16H2,1-2H3,(H,26,27)/b10-6-,13-9-,18-11+,19-14+
InChIKeyDJPCZFHLMUGPIK-SJBGYFBGSA-N
XLogP5.69
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.57
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z,4Z)-2-[[4-[(4E,6Z)-octa-1,4,6-trien-4-yl]-1,3-thiazol-2-yl]methylamino]-4-prop-2-enylideneoct-5-enoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z,4Z)-2-[[4-[(4E,6Z)-octa-1,4,6-trien-4-yl]-1,3-thiazol-2-yl]methylamino]-4-prop-2-enylideneoct-5-enoic acid?
The IUPAC name of (Z,4Z)-2-[[4-[(4E,6Z)-octa-1,4,6-trien-4-yl]-1,3-thiazol-2-yl]methylamino]-4-prop-2-enylideneoct-5-enoic acid (CID 143265956) is (Z,4Z)-2-[[4-[(4E,6Z)-octa-1,4,6-trien-4-yl]-1,3-thiazol-2-yl]methylamino]-4-prop-2-enylideneoct-5-enoic acid.
What is the SMILES notation for (Z,4Z)-2-[[4-[(4E,6Z)-octa-1,4,6-trien-4-yl]-1,3-thiazol-2-yl]methylamino]-4-prop-2-enylideneoct-5-enoic acid?
The canonical SMILES for (Z,4Z)-2-[[4-[(4E,6Z)-octa-1,4,6-trien-4-yl]-1,3-thiazol-2-yl]methylamino]-4-prop-2-enylideneoct-5-enoic acid is C=C/C=C(\C=C/CC)CC(NCc1nc(/C(=C/C=C\C)CC=C)cs1)C(=O)O.
What is the InChIKey of (Z,4Z)-2-[[4-[(4E,6Z)-octa-1,4,6-trien-4-yl]-1,3-thiazol-2-yl]methylamino]-4-prop-2-enylideneoct-5-enoic acid?
The InChIKey is DJPCZFHLMUGPIK-SJBGYFBGSA-N. The full InChI is InChI=1S/C23H30N2O2S/c1-5-9-13-18(11-7-3)15-20(23(26)27)24-16-22-25-21(17-28-22)19(12-8-4)14-10-6-2/h6-11,13-14,17,20,24H,3-5,12,15-16H2,1-2H3,(H,26,27)/b10-6-,13-9-,18-11+,19-14+.
What are the key properties of (Z,4Z)-2-[[4-[(4E,6Z)-octa-1,4,6-trien-4-yl]-1,3-thiazol-2-yl]methylamino]-4-prop-2-enylideneoct-5-enoic acid?
(Z,4Z)-2-[[4-[(4E,6Z)-octa-1,4,6-trien-4-yl]-1,3-thiazol-2-yl]methylamino]-4-prop-2-enylideneoct-5-enoic acid has a molecular weight of 398.57 g/mol, XLogP of 5.69, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4Z)-2-[[4-[(4E,6Z)-octa-1,4,6-trien-4-yl]-1,3-thiazol-2-yl]methylamino]-4-prop-2-enylideneoct-5-enoic acid is sourced from PubChem (CID 143265956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).