(5Z)-5-[(4-methylphenyl)methylidene]-2-propan-2-ylsulfanyl-1,3-thiazol-4-one

C14H15NOS2 — CID 70987066

IUPAC(5Z)-5-[(4-methylphenyl)methylidene]-2-propan-2-ylsulfanyl-1,3-thiazol-4-one
SMILESCc1ccc(/C=C2\SC(SC(C)C)=NC2=O)cc1
InChIInChI=1S/C14H15NOS2/c1-9(2)17-14-15-13(16)12(18-14)8-11-6-4-10(3)5-7-11/h4-9H,1-3H3/b12-8-
InChIKeyCIPGCPDLHPHNFZ-WQLSENKSSA-N
MW277.41 g/mol
LogP4.11
Rot. Bonds2

About (5Z)-5-[(4-methylphenyl)methylidene]-2-propan-2-ylsulfanyl-1,3-thiazol-4-one

(5Z)-5-[(4-methylphenyl)methylidene]-2-propan-2-ylsulfanyl-1,3-thiazol-4-one (PubChem CID 70987066) has the molecular formula C14H15NOS2 and a molecular weight of 277.41 g/mol. Its IUPAC name is (5Z)-5-[(4-methylphenyl)methylidene]-2-propan-2-ylsulfanyl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-methylphenyl)methylidene]-2-propan-2-ylsulfanyl-1,3-thiazol-4-one
PubChem CID70987066
Molecular FormulaC14H15NOS2
Molecular Weight277.41 g/mol
Exact Mass277.06
IUPAC Name(5Z)-5-[(4-methylphenyl)methylidene]-2-propan-2-ylsulfanyl-1,3-thiazol-4-one
SMILESCc1ccc(/C=C2\SC(SC(C)C)=NC2=O)cc1
InChIInChI=1S/C14H15NOS2/c1-9(2)17-14-15-13(16)12(18-14)8-11-6-4-10(3)5-7-11/h4-9H,1-3H3/b12-8-
InChIKeyCIPGCPDLHPHNFZ-WQLSENKSSA-N
XLogP4.11
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-methylphenyl)methylidene]-2-propan-2-ylsulfanyl-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[(4-methylphenyl)methylidene]-2-propan-2-ylsulfanyl-1,3-thiazol-4-one (CID 70987066) is (5Z)-5-[(4-methylphenyl)methylidene]-2-propan-2-ylsulfanyl-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[(4-methylphenyl)methylidene]-2-propan-2-ylsulfanyl-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[(4-methylphenyl)methylidene]-2-propan-2-ylsulfanyl-1,3-thiazol-4-one is Cc1ccc(/C=C2\SC(SC(C)C)=NC2=O)cc1.
What is the InChIKey of (5Z)-5-[(4-methylphenyl)methylidene]-2-propan-2-ylsulfanyl-1,3-thiazol-4-one?
The InChIKey is CIPGCPDLHPHNFZ-WQLSENKSSA-N. The full InChI is InChI=1S/C14H15NOS2/c1-9(2)17-14-15-13(16)12(18-14)8-11-6-4-10(3)5-7-11/h4-9H,1-3H3/b12-8-.
What are the key properties of (5Z)-5-[(4-methylphenyl)methylidene]-2-propan-2-ylsulfanyl-1,3-thiazol-4-one?
(5Z)-5-[(4-methylphenyl)methylidene]-2-propan-2-ylsulfanyl-1,3-thiazol-4-one has a molecular weight of 277.41 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-methylphenyl)methylidene]-2-propan-2-ylsulfanyl-1,3-thiazol-4-one is sourced from PubChem (CID 70987066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).