(4E)-4-ethylidene-2-methyl-5-prop-2-enyl-1,3-thiazole

C9H13NS — CID 89367556

IUPAC(4E)-4-ethylidene-2-methyl-5-prop-2-enyl-1,3-thiazole
SMILESC=CCC1SC(C)=N/C1=C/C
InChIInChI=1S/C9H13NS/c1-4-6-9-8(5-2)10-7(3)11-9/h4-5,9H,1,6H2,2-3H3/b8-5+
InChIKeyFOYLYVWIWQMEGD-VMPITWQZSA-N
MW167.28 g/mol
LogP3.00
Rot. Bonds2

About (4E)-4-ethylidene-2-methyl-5-prop-2-enyl-1,3-thiazole

(4E)-4-ethylidene-2-methyl-5-prop-2-enyl-1,3-thiazole (PubChem CID 89367556) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is (4E)-4-ethylidene-2-methyl-5-prop-2-enyl-1,3-thiazole.

Molecular Properties

Compound Name(4E)-4-ethylidene-2-methyl-5-prop-2-enyl-1,3-thiazole
PubChem CID89367556
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name(4E)-4-ethylidene-2-methyl-5-prop-2-enyl-1,3-thiazole
SMILESC=CCC1SC(C)=N/C1=C/C
InChIInChI=1S/C9H13NS/c1-4-6-9-8(5-2)10-7(3)11-9/h4-5,9H,1,6H2,2-3H3/b8-5+
InChIKeyFOYLYVWIWQMEGD-VMPITWQZSA-N
XLogP3.00
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-ethylidene-2-methyl-5-prop-2-enyl-1,3-thiazole?
The IUPAC name of (4E)-4-ethylidene-2-methyl-5-prop-2-enyl-1,3-thiazole (CID 89367556) is (4E)-4-ethylidene-2-methyl-5-prop-2-enyl-1,3-thiazole.
What is the SMILES notation for (4E)-4-ethylidene-2-methyl-5-prop-2-enyl-1,3-thiazole?
The canonical SMILES for (4E)-4-ethylidene-2-methyl-5-prop-2-enyl-1,3-thiazole is C=CCC1SC(C)=N/C1=C/C.
What is the InChIKey of (4E)-4-ethylidene-2-methyl-5-prop-2-enyl-1,3-thiazole?
The InChIKey is FOYLYVWIWQMEGD-VMPITWQZSA-N. The full InChI is InChI=1S/C9H13NS/c1-4-6-9-8(5-2)10-7(3)11-9/h4-5,9H,1,6H2,2-3H3/b8-5+.
What are the key properties of (4E)-4-ethylidene-2-methyl-5-prop-2-enyl-1,3-thiazole?
(4E)-4-ethylidene-2-methyl-5-prop-2-enyl-1,3-thiazole has a molecular weight of 167.28 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-ethylidene-2-methyl-5-prop-2-enyl-1,3-thiazole is sourced from PubChem (CID 89367556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).