4-ethyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,3-thiazole

C12H17NS — CID 166866048

IUPAC4-ethyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,3-thiazole
SMILESC=C/C(=C\c1scnc1CC)C(C)C
InChIInChI=1S/C12H17NS/c1-5-10(9(3)4)7-12-11(6-2)13-8-14-12/h5,7-9H,1,6H2,2-4H3/b10-7+
InChIKeyKHUJJXHHZCGWDA-JXMROGBWSA-N
MW207.34 g/mol
LogP3.93
Rot. Bonds4

About 4-ethyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,3-thiazole

4-ethyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,3-thiazole (PubChem CID 166866048) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is 4-ethyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,3-thiazole.

Molecular Properties

Compound Name4-ethyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,3-thiazole
PubChem CID166866048
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name4-ethyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,3-thiazole
SMILESC=C/C(=C\c1scnc1CC)C(C)C
InChIInChI=1S/C12H17NS/c1-5-10(9(3)4)7-12-11(6-2)13-8-14-12/h5,7-9H,1,6H2,2-4H3/b10-7+
InChIKeyKHUJJXHHZCGWDA-JXMROGBWSA-N
XLogP3.93
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,3-thiazole?
The IUPAC name of 4-ethyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,3-thiazole (CID 166866048) is 4-ethyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,3-thiazole.
What is the SMILES notation for 4-ethyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,3-thiazole?
The canonical SMILES for 4-ethyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,3-thiazole is C=C/C(=C\c1scnc1CC)C(C)C.
What is the InChIKey of 4-ethyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,3-thiazole?
The InChIKey is KHUJJXHHZCGWDA-JXMROGBWSA-N. The full InChI is InChI=1S/C12H17NS/c1-5-10(9(3)4)7-12-11(6-2)13-8-14-12/h5,7-9H,1,6H2,2-4H3/b10-7+.
What are the key properties of 4-ethyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,3-thiazole?
4-ethyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,3-thiazole has a molecular weight of 207.34 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,3-thiazole is sourced from PubChem (CID 166866048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).