(4Z)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one

C19H12ClNO3S — CID 1297116

IUPAC(4Z)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESCc1ccc(-c2ccc(/C=C3\N=C(c4cccs4)OC3=O)o2)cc1Cl
InChIInChI=1S/C19H12ClNO3S/c1-11-4-5-12(9-14(11)20)16-7-6-13(23-16)10-15-19(22)24-18(21-15)17-3-2-8-25-17/h2-10H,1H3/b15-10-
InChIKeyKJQSNFGAPJILNZ-GDNBJRDFSA-N
MW369.83 g/mol
LogP5.31
Rot. Bonds3

About (4Z)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one

(4Z)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (PubChem CID 1297116) has the molecular formula C19H12ClNO3S and a molecular weight of 369.83 g/mol. Its IUPAC name is (4Z)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
PubChem CID1297116
Molecular FormulaC19H12ClNO3S
Molecular Weight369.83 g/mol
Exact Mass369.02
IUPAC Name(4Z)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESCc1ccc(-c2ccc(/C=C3\N=C(c4cccs4)OC3=O)o2)cc1Cl
InChIInChI=1S/C19H12ClNO3S/c1-11-4-5-12(9-14(11)20)16-7-6-13(23-16)10-15-19(22)24-18(21-15)17-3-2-8-25-17/h2-10H,1H3/b15-10-
InChIKeyKJQSNFGAPJILNZ-GDNBJRDFSA-N
XLogP5.31
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.83
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 1354036
(4Z)-4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 6104686
(4Z)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 9313022
(4Z)-4-[[5-(2-bromophenyl)furan-2-yl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 7963728
(4Z)-2-(2-chlorophenyl)-4-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 19664302
(4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19672568
(4E)-4-[(4-methylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 6368940
4-[[5-(4-methylphenyl)furan-2-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 876248
(4Z)-4-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663628
4-[(4-chlorophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 3678318
(4Z)-4-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 9313039
5-[5-[(E)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
CID 39345852

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (CID 1297116) is (4Z)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one is Cc1ccc(-c2ccc(/C=C3\N=C(c4cccs4)OC3=O)o2)cc1Cl.
What is the InChIKey of (4Z)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The InChIKey is KJQSNFGAPJILNZ-GDNBJRDFSA-N. The full InChI is InChI=1S/C19H12ClNO3S/c1-11-4-5-12(9-14(11)20)16-7-6-13(23-16)10-15-19(22)24-18(21-15)17-3-2-8-25-17/h2-10H,1H3/b15-10-.
What are the key properties of (4Z)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
(4Z)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one has a molecular weight of 369.83 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one is sourced from PubChem (CID 1297116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).