(2Z,4E,6E)-3-ethanimidoyl-6-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-4-methylidene-1,3-thiazol-5-ylidene]-4-methylhexa-2,4-dien-2-amine

C22H26FN5S — CID 145365386

IUPAC(2Z,4E,6E)-3-ethanimidoyl-6-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-4-methylidene-1,3-thiazol-5-ylidene]-4-methylhexa-2,4-dien-2-amine
SMILES[H]/N=C(C)/C(=C(/C)N)C(/C)=C/C=c1/sc(-c2ccc(N3CCCC3)nc2F)nc1=C
InChIInChI=1S/C22H26FN5S/c1-13(20(14(2)24)15(3)25)7-9-18-16(4)26-22(29-18)17-8-10-19(27-21(17)23)28-11-5-6-12-28/h7-10,24H,4-6,11-12,25H2,1-3H3/b13-7+,18-9+,20-15-,24-14+
InChIKeyQCKNXCFVJCBCEK-IPAHIVFESA-N
MW411.55 g/mol
LogP3.35
Rot. Bonds5

About (2Z,4E,6E)-3-ethanimidoyl-6-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-4-methylidene-1,3-thiazol-5-ylidene]-4-methylhexa-2,4-dien-2-amine

(2Z,4E,6E)-3-ethanimidoyl-6-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-4-methylidene-1,3-thiazol-5-ylidene]-4-methylhexa-2,4-dien-2-amine (PubChem CID 145365386) has the molecular formula C22H26FN5S and a molecular weight of 411.55 g/mol. Its IUPAC name is (2Z,4E,6E)-3-ethanimidoyl-6-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-4-methylidene-1,3-thiazol-5-ylidene]-4-methylhexa-2,4-dien-2-amine.

Molecular Properties

Compound Name(2Z,4E,6E)-3-ethanimidoyl-6-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-4-methylidene-1,3-thiazol-5-ylidene]-4-methylhexa-2,4-dien-2-amine
PubChem CID145365386
Molecular FormulaC22H26FN5S
Molecular Weight411.55 g/mol
Exact Mass411.19
IUPAC Name(2Z,4E,6E)-3-ethanimidoyl-6-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-4-methylidene-1,3-thiazol-5-ylidene]-4-methylhexa-2,4-dien-2-amine
SMILES[H]/N=C(C)/C(=C(/C)N)C(/C)=C/C=c1/sc(-c2ccc(N3CCCC3)nc2F)nc1=C
InChIInChI=1S/C22H26FN5S/c1-13(20(14(2)24)15(3)25)7-9-18-16(4)26-22(29-18)17-8-10-19(27-21(17)23)28-11-5-6-12-28/h7-10,24H,4-6,11-12,25H2,1-3H3/b13-7+,18-9+,20-15-,24-14+
InChIKeyQCKNXCFVJCBCEK-IPAHIVFESA-N
XLogP3.35
TPSA78.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E,6E)-3-ethanimidoyl-6-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-4-methylidene-1,3-thiazol-5-ylidene]-4-methylhexa-2,4-dien-2-amine?
The IUPAC name of (2Z,4E,6E)-3-ethanimidoyl-6-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-4-methylidene-1,3-thiazol-5-ylidene]-4-methylhexa-2,4-dien-2-amine (CID 145365386) is (2Z,4E,6E)-3-ethanimidoyl-6-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-4-methylidene-1,3-thiazol-5-ylidene]-4-methylhexa-2,4-dien-2-amine.
What is the SMILES notation for (2Z,4E,6E)-3-ethanimidoyl-6-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-4-methylidene-1,3-thiazol-5-ylidene]-4-methylhexa-2,4-dien-2-amine?
The canonical SMILES for (2Z,4E,6E)-3-ethanimidoyl-6-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-4-methylidene-1,3-thiazol-5-ylidene]-4-methylhexa-2,4-dien-2-amine is [H]/N=C(C)/C(=C(/C)N)C(/C)=C/C=c1/sc(-c2ccc(N3CCCC3)nc2F)nc1=C.
What is the InChIKey of (2Z,4E,6E)-3-ethanimidoyl-6-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-4-methylidene-1,3-thiazol-5-ylidene]-4-methylhexa-2,4-dien-2-amine?
The InChIKey is QCKNXCFVJCBCEK-IPAHIVFESA-N. The full InChI is InChI=1S/C22H26FN5S/c1-13(20(14(2)24)15(3)25)7-9-18-16(4)26-22(29-18)17-8-10-19(27-21(17)23)28-11-5-6-12-28/h7-10,24H,4-6,11-12,25H2,1-3H3/b13-7+,18-9+,20-15-,24-14+.
What are the key properties of (2Z,4E,6E)-3-ethanimidoyl-6-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-4-methylidene-1,3-thiazol-5-ylidene]-4-methylhexa-2,4-dien-2-amine?
(2Z,4E,6E)-3-ethanimidoyl-6-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-4-methylidene-1,3-thiazol-5-ylidene]-4-methylhexa-2,4-dien-2-amine has a molecular weight of 411.55 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,6E)-3-ethanimidoyl-6-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-4-methylidene-1,3-thiazol-5-ylidene]-4-methylhexa-2,4-dien-2-amine is sourced from PubChem (CID 145365386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).