(4E,5E)-2-[(3E,5E)-6-propan-2-ylsulfanylocta-1,3,5,7-tetraen-3-yl]-4,5-bis(prop-2-enylidene)-1,3-thiazole

C20H23NS2 — CID 137390730

IUPAC(4E,5E)-2-[(3E,5E)-6-propan-2-ylsulfanylocta-1,3,5,7-tetraen-3-yl]-4,5-bis(prop-2-enylidene)-1,3-thiazole
SMILESC=C/C=c1/nc(/C(C=C)=C/C=C(\C=C)SC(C)C)s/c1=C/C=C
InChIInChI=1S/C20H23NS2/c1-7-11-18-19(12-8-2)23-20(21-18)16(9-3)13-14-17(10-4)22-15(5)6/h7-15H,1-4H2,5-6H3/b16-13+,17-14+,18-11+,19-12+
InChIKeyKMJMVFFADIAIFY-JSRHNQJZSA-N
MW341.55 g/mol
LogP4.86
Rot. Bonds8

About (4E,5E)-2-[(3E,5E)-6-propan-2-ylsulfanylocta-1,3,5,7-tetraen-3-yl]-4,5-bis(prop-2-enylidene)-1,3-thiazole

(4E,5E)-2-[(3E,5E)-6-propan-2-ylsulfanylocta-1,3,5,7-tetraen-3-yl]-4,5-bis(prop-2-enylidene)-1,3-thiazole (PubChem CID 137390730) has the molecular formula C20H23NS2 and a molecular weight of 341.55 g/mol. Its IUPAC name is (4E,5E)-2-[(3E,5E)-6-propan-2-ylsulfanylocta-1,3,5,7-tetraen-3-yl]-4,5-bis(prop-2-enylidene)-1,3-thiazole.

Molecular Properties

Compound Name(4E,5E)-2-[(3E,5E)-6-propan-2-ylsulfanylocta-1,3,5,7-tetraen-3-yl]-4,5-bis(prop-2-enylidene)-1,3-thiazole
PubChem CID137390730
Molecular FormulaC20H23NS2
Molecular Weight341.55 g/mol
Exact Mass341.13
IUPAC Name(4E,5E)-2-[(3E,5E)-6-propan-2-ylsulfanylocta-1,3,5,7-tetraen-3-yl]-4,5-bis(prop-2-enylidene)-1,3-thiazole
SMILESC=C/C=c1/nc(/C(C=C)=C/C=C(\C=C)SC(C)C)s/c1=C/C=C
InChIInChI=1S/C20H23NS2/c1-7-11-18-19(12-8-2)23-20(21-18)16(9-3)13-14-17(10-4)22-15(5)6/h7-15H,1-4H2,5-6H3/b16-13+,17-14+,18-11+,19-12+
InChIKeyKMJMVFFADIAIFY-JSRHNQJZSA-N
XLogP4.86
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.55
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,5E)-2-[(3E,5E)-6-propan-2-ylsulfanylocta-1,3,5,7-tetraen-3-yl]-4,5-bis(prop-2-enylidene)-1,3-thiazole?
The IUPAC name of (4E,5E)-2-[(3E,5E)-6-propan-2-ylsulfanylocta-1,3,5,7-tetraen-3-yl]-4,5-bis(prop-2-enylidene)-1,3-thiazole (CID 137390730) is (4E,5E)-2-[(3E,5E)-6-propan-2-ylsulfanylocta-1,3,5,7-tetraen-3-yl]-4,5-bis(prop-2-enylidene)-1,3-thiazole.
What is the SMILES notation for (4E,5E)-2-[(3E,5E)-6-propan-2-ylsulfanylocta-1,3,5,7-tetraen-3-yl]-4,5-bis(prop-2-enylidene)-1,3-thiazole?
The canonical SMILES for (4E,5E)-2-[(3E,5E)-6-propan-2-ylsulfanylocta-1,3,5,7-tetraen-3-yl]-4,5-bis(prop-2-enylidene)-1,3-thiazole is C=C/C=c1/nc(/C(C=C)=C/C=C(\C=C)SC(C)C)s/c1=C/C=C.
What is the InChIKey of (4E,5E)-2-[(3E,5E)-6-propan-2-ylsulfanylocta-1,3,5,7-tetraen-3-yl]-4,5-bis(prop-2-enylidene)-1,3-thiazole?
The InChIKey is KMJMVFFADIAIFY-JSRHNQJZSA-N. The full InChI is InChI=1S/C20H23NS2/c1-7-11-18-19(12-8-2)23-20(21-18)16(9-3)13-14-17(10-4)22-15(5)6/h7-15H,1-4H2,5-6H3/b16-13+,17-14+,18-11+,19-12+.
What are the key properties of (4E,5E)-2-[(3E,5E)-6-propan-2-ylsulfanylocta-1,3,5,7-tetraen-3-yl]-4,5-bis(prop-2-enylidene)-1,3-thiazole?
(4E,5E)-2-[(3E,5E)-6-propan-2-ylsulfanylocta-1,3,5,7-tetraen-3-yl]-4,5-bis(prop-2-enylidene)-1,3-thiazole has a molecular weight of 341.55 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5E)-2-[(3E,5E)-6-propan-2-ylsulfanylocta-1,3,5,7-tetraen-3-yl]-4,5-bis(prop-2-enylidene)-1,3-thiazole is sourced from PubChem (CID 137390730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).