4-(1,3-benzodioxol-5-ylmethylidene)-2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-1H-imidazol-5-one

C15H10ClN3O3S2 — CID 135426502

IUPAC4-(1,3-benzodioxol-5-ylmethylidene)-2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-1H-imidazol-5-one
SMILESO=C1NC(SCc2cnc(Cl)s2)=NC1=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H10ClN3O3S2/c16-14-17-5-9(24-14)6-23-15-18-10(13(20)19-15)3-8-1-2-11-12(4-8)22-7-21-11/h1-5H,6-7H2,(H,18,19,20)
InChIKeyQYVHGZDITPBJDF-UHFFFAOYSA-N
MW379.85 g/mol
LogP3.29
Rot. Bonds3

About 4-(1,3-benzodioxol-5-ylmethylidene)-2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-1H-imidazol-5-one

4-(1,3-benzodioxol-5-ylmethylidene)-2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-1H-imidazol-5-one (PubChem CID 135426502) has the molecular formula C15H10ClN3O3S2 and a molecular weight of 379.85 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethylidene)-2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-1H-imidazol-5-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethylidene)-2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-1H-imidazol-5-one
PubChem CID135426502
Molecular FormulaC15H10ClN3O3S2
Molecular Weight379.85 g/mol
Exact Mass378.99
IUPAC Name4-(1,3-benzodioxol-5-ylmethylidene)-2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-1H-imidazol-5-one
SMILESO=C1NC(SCc2cnc(Cl)s2)=NC1=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H10ClN3O3S2/c16-14-17-5-9(24-14)6-23-15-18-10(13(20)19-15)3-8-1-2-11-12(4-8)22-7-21-11/h1-5H,6-7H2,(H,18,19,20)
InChIKeyQYVHGZDITPBJDF-UHFFFAOYSA-N
XLogP3.29
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(1,3-benzodioxol-5-ylmethylidene)-2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-1H-imidazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1,3-benzodioxol-5-ylmethylidene)-2-(2-chlorophenyl)-1H-imidazol-5-one
CID 135519720
(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-cyclopropyl-1H-imidazol-5-one
CID 136894397
(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-pyridin-4-yl-1H-imidazol-5-one
CID 136894404
(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-difluorophenyl)-1H-imidazol-5-one
CID 136894445
(4E)-2-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1H-imidazol-5-one
CID 136894359
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazol-5-one
CID 135854230
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-chloroethylsulfanyl)-3-methylimidazol-4-one
CID 25183891
(5E)-2-amino-5-(1,3-benzodioxol-5-ylmethylidene)-1,3-thiazol-4-one
CID 1365013
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-benzylsulfanyl-3-(4-methylphenyl)imidazol-4-one
CID 16504255
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 745585
(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1H-indol-2-one
CID 964069
(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-chloro-1H-indol-2-one
CID 2487183

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethylidene)-2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-1H-imidazol-5-one?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethylidene)-2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-1H-imidazol-5-one (CID 135426502) is 4-(1,3-benzodioxol-5-ylmethylidene)-2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-1H-imidazol-5-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethylidene)-2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-1H-imidazol-5-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethylidene)-2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-1H-imidazol-5-one is O=C1NC(SCc2cnc(Cl)s2)=NC1=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethylidene)-2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-1H-imidazol-5-one?
The InChIKey is QYVHGZDITPBJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O3S2/c16-14-17-5-9(24-14)6-23-15-18-10(13(20)19-15)3-8-1-2-11-12(4-8)22-7-21-11/h1-5H,6-7H2,(H,18,19,20).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethylidene)-2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-1H-imidazol-5-one?
4-(1,3-benzodioxol-5-ylmethylidene)-2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-1H-imidazol-5-one has a molecular weight of 379.85 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethylidene)-2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-1H-imidazol-5-one is sourced from PubChem (CID 135426502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).