(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methylsulfanyl-1,3-thiazol-5-one

C12H9NO3S2 — CID 2055748

IUPAC(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methylsulfanyl-1,3-thiazol-5-one
SMILESCSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)S1
InChIInChI=1S/C12H9NO3S2/c1-17-12-13-8(11(14)18-12)4-7-2-3-9-10(5-7)16-6-15-9/h2-5H,6H2,1H3/b8-4-
InChIKeyJKOVWEGAILYUQO-YWEYNIOJSA-N
MW279.34 g/mol
LogP2.75
Rot. Bonds1

About (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methylsulfanyl-1,3-thiazol-5-one

(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methylsulfanyl-1,3-thiazol-5-one (PubChem CID 2055748) has the molecular formula C12H9NO3S2 and a molecular weight of 279.34 g/mol. Its IUPAC name is (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methylsulfanyl-1,3-thiazol-5-one.

Molecular Properties

Compound Name(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methylsulfanyl-1,3-thiazol-5-one
PubChem CID2055748
Molecular FormulaC12H9NO3S2
Molecular Weight279.34 g/mol
Exact Mass279.00
IUPAC Name(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methylsulfanyl-1,3-thiazol-5-one
SMILESCSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)S1
InChIInChI=1S/C12H9NO3S2/c1-17-12-13-8(11(14)18-12)4-7-2-3-9-10(5-7)16-6-15-9/h2-5H,6H2,1H3/b8-4-
InChIKeyJKOVWEGAILYUQO-YWEYNIOJSA-N
XLogP2.75
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methylsulfanyl-1,3-thiazol-5-one?
The IUPAC name of (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methylsulfanyl-1,3-thiazol-5-one (CID 2055748) is (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methylsulfanyl-1,3-thiazol-5-one.
What is the SMILES notation for (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methylsulfanyl-1,3-thiazol-5-one?
The canonical SMILES for (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methylsulfanyl-1,3-thiazol-5-one is CSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)S1.
What is the InChIKey of (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methylsulfanyl-1,3-thiazol-5-one?
The InChIKey is JKOVWEGAILYUQO-YWEYNIOJSA-N. The full InChI is InChI=1S/C12H9NO3S2/c1-17-12-13-8(11(14)18-12)4-7-2-3-9-10(5-7)16-6-15-9/h2-5H,6H2,1H3/b8-4-.
What are the key properties of (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methylsulfanyl-1,3-thiazol-5-one?
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methylsulfanyl-1,3-thiazol-5-one has a molecular weight of 279.34 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methylsulfanyl-1,3-thiazol-5-one is sourced from PubChem (CID 2055748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).