4-methyl-5-[(3Z)-penta-1,3-dien-2-yl]-1,3-thiazole

C9H11NS — CID 139497992

IUPAC4-methyl-5-[(3Z)-penta-1,3-dien-2-yl]-1,3-thiazole
SMILESC=C(/C=C\C)c1scnc1C
InChIInChI=1S/C9H11NS/c1-4-5-7(2)9-8(3)10-6-11-9/h4-6H,2H2,1,3H3/b5-4-
InChIKeyRKJITFHPXRPYMJ-PLNGDYQASA-N
MW165.26 g/mol
LogP3.04
Rot. Bonds2

About 4-methyl-5-[(3Z)-penta-1,3-dien-2-yl]-1,3-thiazole

4-methyl-5-[(3Z)-penta-1,3-dien-2-yl]-1,3-thiazole (PubChem CID 139497992) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is 4-methyl-5-[(3Z)-penta-1,3-dien-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-methyl-5-[(3Z)-penta-1,3-dien-2-yl]-1,3-thiazole
PubChem CID139497992
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC Name4-methyl-5-[(3Z)-penta-1,3-dien-2-yl]-1,3-thiazole
SMILESC=C(/C=C\C)c1scnc1C
InChIInChI=1S/C9H11NS/c1-4-5-7(2)9-8(3)10-6-11-9/h4-6H,2H2,1,3H3/b5-4-
InChIKeyRKJITFHPXRPYMJ-PLNGDYQASA-N
XLogP3.04
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 53.04
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-methyl-5-[(3Z)-penta-1,3-dien-2-yl]-1,3-thiazole?
The IUPAC name of 4-methyl-5-[(3Z)-penta-1,3-dien-2-yl]-1,3-thiazole (CID 139497992) is 4-methyl-5-[(3Z)-penta-1,3-dien-2-yl]-1,3-thiazole.
What is the SMILES notation for 4-methyl-5-[(3Z)-penta-1,3-dien-2-yl]-1,3-thiazole?
The canonical SMILES for 4-methyl-5-[(3Z)-penta-1,3-dien-2-yl]-1,3-thiazole is C=C(/C=C\C)c1scnc1C.
What is the InChIKey of 4-methyl-5-[(3Z)-penta-1,3-dien-2-yl]-1,3-thiazole?
The InChIKey is RKJITFHPXRPYMJ-PLNGDYQASA-N. The full InChI is InChI=1S/C9H11NS/c1-4-5-7(2)9-8(3)10-6-11-9/h4-6H,2H2,1,3H3/b5-4-.
What are the key properties of 4-methyl-5-[(3Z)-penta-1,3-dien-2-yl]-1,3-thiazole?
4-methyl-5-[(3Z)-penta-1,3-dien-2-yl]-1,3-thiazole has a molecular weight of 165.26 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[(3Z)-penta-1,3-dien-2-yl]-1,3-thiazole is sourced from PubChem (CID 139497992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).