4-[(5-chlorothiophen-2-yl)methylidene]-3-(3-methoxyphenyl)-1,2-oxazol-5-one

C15H10ClNO3S — CID 67288767

IUPAC4-[(5-chlorothiophen-2-yl)methylidene]-3-(3-methoxyphenyl)-1,2-oxazol-5-one
SMILESCOc1cccc(C2=NOC(=O)C2=Cc2ccc(Cl)s2)c1
InChIInChI=1S/C15H10ClNO3S/c1-19-10-4-2-3-9(7-10)14-12(15(18)20-17-14)8-11-5-6-13(16)21-11/h2-8H,1H3
InChIKeyNPRRXJRBRCEWTJ-UHFFFAOYSA-N
MW319.77 g/mol
LogP3.75
Rot. Bonds3

About 4-[(5-chlorothiophen-2-yl)methylidene]-3-(3-methoxyphenyl)-1,2-oxazol-5-one

4-[(5-chlorothiophen-2-yl)methylidene]-3-(3-methoxyphenyl)-1,2-oxazol-5-one (PubChem CID 67288767) has the molecular formula C15H10ClNO3S and a molecular weight of 319.77 g/mol. Its IUPAC name is 4-[(5-chlorothiophen-2-yl)methylidene]-3-(3-methoxyphenyl)-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-[(5-chlorothiophen-2-yl)methylidene]-3-(3-methoxyphenyl)-1,2-oxazol-5-one
PubChem CID67288767
Molecular FormulaC15H10ClNO3S
Molecular Weight319.77 g/mol
Exact Mass319.01
IUPAC Name4-[(5-chlorothiophen-2-yl)methylidene]-3-(3-methoxyphenyl)-1,2-oxazol-5-one
SMILESCOc1cccc(C2=NOC(=O)C2=Cc2ccc(Cl)s2)c1
InChIInChI=1S/C15H10ClNO3S/c1-19-10-4-2-3-9(7-10)14-12(15(18)20-17-14)8-11-5-6-13(16)21-11/h2-8H,1H3
InChIKeyNPRRXJRBRCEWTJ-UHFFFAOYSA-N
XLogP3.75
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[(5-chlorothiophen-2-yl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 17478121
4-[(4-methoxyphenyl)methylidene]-3-(4-methyl-3-nitrophenyl)-1,2-oxazol-5-one
CID 678393
4-[(2,6-dichlorophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 2726243
(4Z)-3-(3-bromophenyl)-4-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylidene]-1,2-oxazol-5-one
CID 139254296
3-(5-chloro-2-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-1,2-oxazol-5-one
CID 4998780
2-chloro-5-(3-methoxyphenyl)-1,3-thiazole
CID 117259772
4-[(2-methoxyphenyl)methylidene]-3-(4-phenylphenyl)-1,2-oxazol-5-one
CID 3567474
4-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 4035773
3,5-dichloro-6-(3-methoxyphenyl)-1-methylpyrazin-2-one
CID 13062966
2-chloro-5-(3-methoxyphenyl)-4-phenyl-1,3-thiazole
CID 54307577
1-methoxy-3-(3-methoxyphenyl)benzene;sulfane
CID 175169762
azane;1-methoxy-3-(3-methoxyphenyl)benzene
CID 174719266

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chlorothiophen-2-yl)methylidene]-3-(3-methoxyphenyl)-1,2-oxazol-5-one?
The IUPAC name of 4-[(5-chlorothiophen-2-yl)methylidene]-3-(3-methoxyphenyl)-1,2-oxazol-5-one (CID 67288767) is 4-[(5-chlorothiophen-2-yl)methylidene]-3-(3-methoxyphenyl)-1,2-oxazol-5-one.
What is the SMILES notation for 4-[(5-chlorothiophen-2-yl)methylidene]-3-(3-methoxyphenyl)-1,2-oxazol-5-one?
The canonical SMILES for 4-[(5-chlorothiophen-2-yl)methylidene]-3-(3-methoxyphenyl)-1,2-oxazol-5-one is COc1cccc(C2=NOC(=O)C2=Cc2ccc(Cl)s2)c1.
What is the InChIKey of 4-[(5-chlorothiophen-2-yl)methylidene]-3-(3-methoxyphenyl)-1,2-oxazol-5-one?
The InChIKey is NPRRXJRBRCEWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO3S/c1-19-10-4-2-3-9(7-10)14-12(15(18)20-17-14)8-11-5-6-13(16)21-11/h2-8H,1H3.
What are the key properties of 4-[(5-chlorothiophen-2-yl)methylidene]-3-(3-methoxyphenyl)-1,2-oxazol-5-one?
4-[(5-chlorothiophen-2-yl)methylidene]-3-(3-methoxyphenyl)-1,2-oxazol-5-one has a molecular weight of 319.77 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chlorothiophen-2-yl)methylidene]-3-(3-methoxyphenyl)-1,2-oxazol-5-one is sourced from PubChem (CID 67288767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).