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

C12H10N2O3S — CID 135787042

IUPAC(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methylsulfanyl-1H-imidazol-5-one
SMILESCSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIInChI=1S/C12H10N2O3S/c1-18-12-13-8(11(15)14-12)4-7-2-3-9-10(5-7)17-6-16-9/h2-5H,6H2,1H3,(H,13,14,15)/b8-4-
InChIKeyHFLXYSRIPKXGOQ-YWEYNIOJSA-N
MW262.29 g/mol
LogP1.61
Rot. Bonds1

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

(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methylsulfanyl-1H-imidazol-5-one (PubChem CID 135787042) has the molecular formula C12H10N2O3S and a molecular weight of 262.29 g/mol. Its IUPAC name is (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methylsulfanyl-1H-imidazol-5-one.

Molecular Properties

Compound Name(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methylsulfanyl-1H-imidazol-5-one
PubChem CID135787042
Molecular FormulaC12H10N2O3S
Molecular Weight262.29 g/mol
Exact Mass262.04
IUPAC Name(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methylsulfanyl-1H-imidazol-5-one
SMILESCSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIInChI=1S/C12H10N2O3S/c1-18-12-13-8(11(15)14-12)4-7-2-3-9-10(5-7)17-6-16-9/h2-5H,6H2,1H3,(H,13,14,15)/b8-4-
InChIKeyHFLXYSRIPKXGOQ-YWEYNIOJSA-N
XLogP1.61
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-1H-imidazol-5-one?
The IUPAC name of (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methylsulfanyl-1H-imidazol-5-one (CID 135787042) is (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methylsulfanyl-1H-imidazol-5-one.
What is the SMILES notation for (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methylsulfanyl-1H-imidazol-5-one?
The canonical SMILES for (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methylsulfanyl-1H-imidazol-5-one is CSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1.
What is the InChIKey of (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methylsulfanyl-1H-imidazol-5-one?
The InChIKey is HFLXYSRIPKXGOQ-YWEYNIOJSA-N. The full InChI is InChI=1S/C12H10N2O3S/c1-18-12-13-8(11(15)14-12)4-7-2-3-9-10(5-7)17-6-16-9/h2-5H,6H2,1H3,(H,13,14,15)/b8-4-.
What are the key properties of (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methylsulfanyl-1H-imidazol-5-one?
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methylsulfanyl-1H-imidazol-5-one has a molecular weight of 262.29 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methylsulfanyl-1H-imidazol-5-one is sourced from PubChem (CID 135787042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).