(2Z,3E)-4-fluoro-N-methyl-1-[2-[5-methyl-1-(thian-4-ylmethyl)imidazol-2-yl]-1,3-thiazol-4-yl]-2-pentan-2-ylidenehexa-3,5-dien-1-amine

C25H35FN4S2 — CID 156716680

IUPAC(2Z,3E)-4-fluoro-N-methyl-1-[2-[5-methyl-1-(thian-4-ylmethyl)imidazol-2-yl]-1,3-thiazol-4-yl]-2-pentan-2-ylidenehexa-3,5-dien-1-amine
SMILESC=C/C(F)=C\C(=C(/C)CCC)C(NC)c1csc(-c2ncc(C)n2CC2CCSCC2)n1
InChIInChI=1S/C25H35FN4S2/c1-6-8-17(3)21(13-20(26)7-2)23(27-5)22-16-32-25(29-22)24-28-14-18(4)30(24)15-19-9-11-31-12-10-19/h7,13-14,16,19,23,27H,2,6,8-12,15H2,1,3-5H3/b20-13+,21-17-
InChIKeyYYINOIJDKUPJKD-QBWZCQBYSA-N
MW474.72 g/mol
LogP6.87
Rot. Bonds10

About (2Z,3E)-4-fluoro-N-methyl-1-[2-[5-methyl-1-(thian-4-ylmethyl)imidazol-2-yl]-1,3-thiazol-4-yl]-2-pentan-2-ylidenehexa-3,5-dien-1-amine

(2Z,3E)-4-fluoro-N-methyl-1-[2-[5-methyl-1-(thian-4-ylmethyl)imidazol-2-yl]-1,3-thiazol-4-yl]-2-pentan-2-ylidenehexa-3,5-dien-1-amine (PubChem CID 156716680) has the molecular formula C25H35FN4S2 and a molecular weight of 474.72 g/mol. Its IUPAC name is (2Z,3E)-4-fluoro-N-methyl-1-[2-[5-methyl-1-(thian-4-ylmethyl)imidazol-2-yl]-1,3-thiazol-4-yl]-2-pentan-2-ylidenehexa-3,5-dien-1-amine.

Molecular Properties

Compound Name(2Z,3E)-4-fluoro-N-methyl-1-[2-[5-methyl-1-(thian-4-ylmethyl)imidazol-2-yl]-1,3-thiazol-4-yl]-2-pentan-2-ylidenehexa-3,5-dien-1-amine
PubChem CID156716680
Molecular FormulaC25H35FN4S2
Molecular Weight474.72 g/mol
Exact Mass474.23
IUPAC Name(2Z,3E)-4-fluoro-N-methyl-1-[2-[5-methyl-1-(thian-4-ylmethyl)imidazol-2-yl]-1,3-thiazol-4-yl]-2-pentan-2-ylidenehexa-3,5-dien-1-amine
SMILESC=C/C(F)=C\C(=C(/C)CCC)C(NC)c1csc(-c2ncc(C)n2CC2CCSCC2)n1
InChIInChI=1S/C25H35FN4S2/c1-6-8-17(3)21(13-20(26)7-2)23(27-5)22-16-32-25(29-22)24-28-14-18(4)30(24)15-19-9-11-31-12-10-19/h7,13-14,16,19,23,27H,2,6,8-12,15H2,1,3-5H3/b20-13+,21-17-
InChIKeyYYINOIJDKUPJKD-QBWZCQBYSA-N
XLogP6.87
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.72
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,3E)-4-fluoro-N-methyl-1-[2-[5-methyl-1-(thian-4-ylmethyl)imidazol-2-yl]-1,3-thiazol-4-yl]-2-pentan-2-ylidenehexa-3,5-dien-1-amine?
The IUPAC name of (2Z,3E)-4-fluoro-N-methyl-1-[2-[5-methyl-1-(thian-4-ylmethyl)imidazol-2-yl]-1,3-thiazol-4-yl]-2-pentan-2-ylidenehexa-3,5-dien-1-amine (CID 156716680) is (2Z,3E)-4-fluoro-N-methyl-1-[2-[5-methyl-1-(thian-4-ylmethyl)imidazol-2-yl]-1,3-thiazol-4-yl]-2-pentan-2-ylidenehexa-3,5-dien-1-amine.
What is the SMILES notation for (2Z,3E)-4-fluoro-N-methyl-1-[2-[5-methyl-1-(thian-4-ylmethyl)imidazol-2-yl]-1,3-thiazol-4-yl]-2-pentan-2-ylidenehexa-3,5-dien-1-amine?
The canonical SMILES for (2Z,3E)-4-fluoro-N-methyl-1-[2-[5-methyl-1-(thian-4-ylmethyl)imidazol-2-yl]-1,3-thiazol-4-yl]-2-pentan-2-ylidenehexa-3,5-dien-1-amine is C=C/C(F)=C\C(=C(/C)CCC)C(NC)c1csc(-c2ncc(C)n2CC2CCSCC2)n1.
What is the InChIKey of (2Z,3E)-4-fluoro-N-methyl-1-[2-[5-methyl-1-(thian-4-ylmethyl)imidazol-2-yl]-1,3-thiazol-4-yl]-2-pentan-2-ylidenehexa-3,5-dien-1-amine?
The InChIKey is YYINOIJDKUPJKD-QBWZCQBYSA-N. The full InChI is InChI=1S/C25H35FN4S2/c1-6-8-17(3)21(13-20(26)7-2)23(27-5)22-16-32-25(29-22)24-28-14-18(4)30(24)15-19-9-11-31-12-10-19/h7,13-14,16,19,23,27H,2,6,8-12,15H2,1,3-5H3/b20-13+,21-17-.
What are the key properties of (2Z,3E)-4-fluoro-N-methyl-1-[2-[5-methyl-1-(thian-4-ylmethyl)imidazol-2-yl]-1,3-thiazol-4-yl]-2-pentan-2-ylidenehexa-3,5-dien-1-amine?
(2Z,3E)-4-fluoro-N-methyl-1-[2-[5-methyl-1-(thian-4-ylmethyl)imidazol-2-yl]-1,3-thiazol-4-yl]-2-pentan-2-ylidenehexa-3,5-dien-1-amine has a molecular weight of 474.72 g/mol, XLogP of 6.87, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3E)-4-fluoro-N-methyl-1-[2-[5-methyl-1-(thian-4-ylmethyl)imidazol-2-yl]-1,3-thiazol-4-yl]-2-pentan-2-ylidenehexa-3,5-dien-1-amine is sourced from PubChem (CID 156716680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).