(5Z)-3-(3-chloro-4-methoxyphenyl)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(thiophen-2-ylmethylidene)imidazol-4-one

C21H17ClN4O3S2 — CID 60564983

IUPAC(5Z)-3-(3-chloro-4-methoxyphenyl)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(thiophen-2-ylmethylidene)imidazol-4-one
SMILESCOc1ccc(N2C(=O)/C(=C/c3cccs3)N=C2SCc2noc(C3CC3)n2)cc1Cl
InChIInChI=1S/C21H17ClN4O3S2/c1-28-17-7-6-13(9-15(17)22)26-20(27)16(10-14-3-2-8-30-14)23-21(26)31-11-18-24-19(29-25-18)12-4-5-12/h2-3,6-10,12H,4-5,11H2,1H3/b16-10-
InChIKeyIOGSHHCBMUKKRJ-YBEGLDIGSA-N
MW472.98 g/mol
LogP5.35
Rot. Bonds6

About (5Z)-3-(3-chloro-4-methoxyphenyl)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(thiophen-2-ylmethylidene)imidazol-4-one

(5Z)-3-(3-chloro-4-methoxyphenyl)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(thiophen-2-ylmethylidene)imidazol-4-one (PubChem CID 60564983) has the molecular formula C21H17ClN4O3S2 and a molecular weight of 472.98 g/mol. Its IUPAC name is (5Z)-3-(3-chloro-4-methoxyphenyl)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(thiophen-2-ylmethylidene)imidazol-4-one.

Molecular Properties

Compound Name(5Z)-3-(3-chloro-4-methoxyphenyl)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(thiophen-2-ylmethylidene)imidazol-4-one
PubChem CID60564983
Molecular FormulaC21H17ClN4O3S2
Molecular Weight472.98 g/mol
Exact Mass472.04
IUPAC Name(5Z)-3-(3-chloro-4-methoxyphenyl)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(thiophen-2-ylmethylidene)imidazol-4-one
SMILESCOc1ccc(N2C(=O)/C(=C/c3cccs3)N=C2SCc2noc(C3CC3)n2)cc1Cl
InChIInChI=1S/C21H17ClN4O3S2/c1-28-17-7-6-13(9-15(17)22)26-20(27)16(10-14-3-2-8-30-14)23-21(26)31-11-18-24-19(29-25-18)12-4-5-12/h2-3,6-10,12H,4-5,11H2,1H3/b16-10-
InChIKeyIOGSHHCBMUKKRJ-YBEGLDIGSA-N
XLogP5.35
TPSA80.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.98
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5Z)-3-(3-chloro-4-methoxyphenyl)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(thiophen-2-ylmethylidene)imidazol-4-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(3-chloro-4-methoxyphenyl)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(thiophen-2-ylmethylidene)imidazol-4-one?
The IUPAC name of (5Z)-3-(3-chloro-4-methoxyphenyl)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(thiophen-2-ylmethylidene)imidazol-4-one (CID 60564983) is (5Z)-3-(3-chloro-4-methoxyphenyl)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(thiophen-2-ylmethylidene)imidazol-4-one.
What is the SMILES notation for (5Z)-3-(3-chloro-4-methoxyphenyl)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(thiophen-2-ylmethylidene)imidazol-4-one?
The canonical SMILES for (5Z)-3-(3-chloro-4-methoxyphenyl)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(thiophen-2-ylmethylidene)imidazol-4-one is COc1ccc(N2C(=O)/C(=C/c3cccs3)N=C2SCc2noc(C3CC3)n2)cc1Cl.
What is the InChIKey of (5Z)-3-(3-chloro-4-methoxyphenyl)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(thiophen-2-ylmethylidene)imidazol-4-one?
The InChIKey is IOGSHHCBMUKKRJ-YBEGLDIGSA-N. The full InChI is InChI=1S/C21H17ClN4O3S2/c1-28-17-7-6-13(9-15(17)22)26-20(27)16(10-14-3-2-8-30-14)23-21(26)31-11-18-24-19(29-25-18)12-4-5-12/h2-3,6-10,12H,4-5,11H2,1H3/b16-10-.
What are the key properties of (5Z)-3-(3-chloro-4-methoxyphenyl)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(thiophen-2-ylmethylidene)imidazol-4-one?
(5Z)-3-(3-chloro-4-methoxyphenyl)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(thiophen-2-ylmethylidene)imidazol-4-one has a molecular weight of 472.98 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(3-chloro-4-methoxyphenyl)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(thiophen-2-ylmethylidene)imidazol-4-one is sourced from PubChem (CID 60564983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).