4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-propan-2-yl-1,3-thiazole

C11H15NS — CID 148716606

IUPAC4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-propan-2-yl-1,3-thiazole
SMILESC=C/C=C\c1nc(C(C)C)sc1C
InChIInChI=1S/C11H15NS/c1-5-6-7-10-9(4)13-11(12-10)8(2)3/h5-8H,1H2,2-4H3/b7-6-
InChIKeyNYFWHPANOXTOGL-SREVYHEPSA-N
MW193.31 g/mol
LogP3.77
Rot. Bonds3

About 4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-propan-2-yl-1,3-thiazole

4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-propan-2-yl-1,3-thiazole (PubChem CID 148716606) has the molecular formula C11H15NS and a molecular weight of 193.31 g/mol. Its IUPAC name is 4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-propan-2-yl-1,3-thiazole.

Molecular Properties

Compound Name4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-propan-2-yl-1,3-thiazole
PubChem CID148716606
Molecular FormulaC11H15NS
Molecular Weight193.31 g/mol
Exact Mass193.09
IUPAC Name4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-propan-2-yl-1,3-thiazole
SMILESC=C/C=C\c1nc(C(C)C)sc1C
InChIInChI=1S/C11H15NS/c1-5-6-7-10-9(4)13-11(12-10)8(2)3/h5-8H,1H2,2-4H3/b7-6-
InChIKeyNYFWHPANOXTOGL-SREVYHEPSA-N
XLogP3.77
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.31
LogP ≤ 53.77
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-[(1Z)-buta-1,3-dienyl]-5-methyl-2-propan-2-yl-1,3-thiazole?
The IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-propan-2-yl-1,3-thiazole (CID 148716606) is 4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-propan-2-yl-1,3-thiazole.
What is the SMILES notation for 4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-propan-2-yl-1,3-thiazole?
The canonical SMILES for 4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-propan-2-yl-1,3-thiazole is C=C/C=C\c1nc(C(C)C)sc1C.
What is the InChIKey of 4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-propan-2-yl-1,3-thiazole?
The InChIKey is NYFWHPANOXTOGL-SREVYHEPSA-N. The full InChI is InChI=1S/C11H15NS/c1-5-6-7-10-9(4)13-11(12-10)8(2)3/h5-8H,1H2,2-4H3/b7-6-.
What are the key properties of 4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-propan-2-yl-1,3-thiazole?
4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-propan-2-yl-1,3-thiazole has a molecular weight of 193.31 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 148716606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).