(4E)-2-(4-tert-butylphenyl)-4-[[2-(4-chlorophenyl)sulfanyl-8-methylquinolin-3-yl]methylidene]-1,3-oxazol-5-one

C30H25ClN2O2S — CID 17101022

IUPAC(4E)-2-(4-tert-butylphenyl)-4-[[2-(4-chlorophenyl)sulfanyl-8-methylquinolin-3-yl]methylidene]-1,3-oxazol-5-one
SMILESCc1cccc2cc(/C=C3/N=C(c4ccc(C(C)(C)C)cc4)OC3=O)c(Sc3ccc(Cl)cc3)nc12
InChIInChI=1S/C30H25ClN2O2S/c1-18-6-5-7-20-16-21(28(33-26(18)20)36-24-14-12-23(31)13-15-24)17-25-29(34)35-27(32-25)19-8-10-22(11-9-19)30(2,3)4/h5-17H,1-4H3/b25-17+
InChIKeyOTRCACYNRVUVPZ-KOEQRZSOSA-N
MW513.06 g/mol
LogP7.99
Rot. Bonds4

About (4E)-2-(4-tert-butylphenyl)-4-[[2-(4-chlorophenyl)sulfanyl-8-methylquinolin-3-yl]methylidene]-1,3-oxazol-5-one

(4E)-2-(4-tert-butylphenyl)-4-[[2-(4-chlorophenyl)sulfanyl-8-methylquinolin-3-yl]methylidene]-1,3-oxazol-5-one (PubChem CID 17101022) has the molecular formula C30H25ClN2O2S and a molecular weight of 513.06 g/mol. Its IUPAC name is (4E)-2-(4-tert-butylphenyl)-4-[[2-(4-chlorophenyl)sulfanyl-8-methylquinolin-3-yl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(4-tert-butylphenyl)-4-[[2-(4-chlorophenyl)sulfanyl-8-methylquinolin-3-yl]methylidene]-1,3-oxazol-5-one
PubChem CID17101022
Molecular FormulaC30H25ClN2O2S
Molecular Weight513.06 g/mol
Exact Mass512.13
IUPAC Name(4E)-2-(4-tert-butylphenyl)-4-[[2-(4-chlorophenyl)sulfanyl-8-methylquinolin-3-yl]methylidene]-1,3-oxazol-5-one
SMILESCc1cccc2cc(/C=C3/N=C(c4ccc(C(C)(C)C)cc4)OC3=O)c(Sc3ccc(Cl)cc3)nc12
InChIInChI=1S/C30H25ClN2O2S/c1-18-6-5-7-20-16-21(28(33-26(18)20)36-24-14-12-23(31)13-15-24)17-25-29(34)35-27(32-25)19-8-10-22(11-9-19)30(2,3)4/h5-17H,1-4H3/b25-17+
InChIKeyOTRCACYNRVUVPZ-KOEQRZSOSA-N
XLogP7.99
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.06
LogP ≤ 57.99
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

(4E)-2-(4-tert-butylphenyl)-4-[[2-(4-chlorophenyl)sulfanyl-7-methylquinolin-3-yl]methylidene]-1,3-oxazol-5-one
CID 17096484
(4E)-4-[[6-methoxy-2-(4-methylphenyl)sulfanylquinolin-3-yl]methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 5294619
(4Z)-4-[[2-(dimethylamino)-8-methylquinolin-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 1327546
(4Z)-2-(4-tert-butylphenyl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one
CID 5286052
4-(anthracen-9-ylmethylidene)-2-(4-chlorophenyl)-1,3-oxazol-5-one
CID 2838749
(4E)-2-(4-chlorophenyl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1329768
(4Z)-2-(4-tert-butylphenyl)-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
CID 2302510
(4E)-4-[(3-chlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 20831486
(4Z)-4-[(4-tert-butylphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665289
(4E)-2-(4-chlorophenyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-oxazol-5-one
CID 18524134
4-[(4-tert-butylphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 3103920
(4Z)-2-(4-chlorophenyl)-4-[(5-methylfuran-2-yl)methylidene]-1,3-oxazol-5-one
CID 805721

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(4-tert-butylphenyl)-4-[[2-(4-chlorophenyl)sulfanyl-8-methylquinolin-3-yl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(4-tert-butylphenyl)-4-[[2-(4-chlorophenyl)sulfanyl-8-methylquinolin-3-yl]methylidene]-1,3-oxazol-5-one (CID 17101022) is (4E)-2-(4-tert-butylphenyl)-4-[[2-(4-chlorophenyl)sulfanyl-8-methylquinolin-3-yl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(4-tert-butylphenyl)-4-[[2-(4-chlorophenyl)sulfanyl-8-methylquinolin-3-yl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(4-tert-butylphenyl)-4-[[2-(4-chlorophenyl)sulfanyl-8-methylquinolin-3-yl]methylidene]-1,3-oxazol-5-one is Cc1cccc2cc(/C=C3/N=C(c4ccc(C(C)(C)C)cc4)OC3=O)c(Sc3ccc(Cl)cc3)nc12.
What is the InChIKey of (4E)-2-(4-tert-butylphenyl)-4-[[2-(4-chlorophenyl)sulfanyl-8-methylquinolin-3-yl]methylidene]-1,3-oxazol-5-one?
The InChIKey is OTRCACYNRVUVPZ-KOEQRZSOSA-N. The full InChI is InChI=1S/C30H25ClN2O2S/c1-18-6-5-7-20-16-21(28(33-26(18)20)36-24-14-12-23(31)13-15-24)17-25-29(34)35-27(32-25)19-8-10-22(11-9-19)30(2,3)4/h5-17H,1-4H3/b25-17+.
What are the key properties of (4E)-2-(4-tert-butylphenyl)-4-[[2-(4-chlorophenyl)sulfanyl-8-methylquinolin-3-yl]methylidene]-1,3-oxazol-5-one?
(4E)-2-(4-tert-butylphenyl)-4-[[2-(4-chlorophenyl)sulfanyl-8-methylquinolin-3-yl]methylidene]-1,3-oxazol-5-one has a molecular weight of 513.06 g/mol, XLogP of 7.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(4-tert-butylphenyl)-4-[[2-(4-chlorophenyl)sulfanyl-8-methylquinolin-3-yl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 17101022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).