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

C19H12ClNO3S — CID 26747298

IUPAC(4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1cccc(/C=C2/N=C(c3sc4ccccc4c3Cl)OC2=O)c1
InChIInChI=1S/C19H12ClNO3S/c1-23-12-6-4-5-11(9-12)10-14-19(22)24-18(21-14)17-16(20)13-7-2-3-8-15(13)25-17/h2-10H,1H3/b14-10+
InChIKeyLHKPRZAYVNPCEE-GXDHUFHOSA-N
MW369.83 g/mol
LogP4.91
Rot. Bonds3

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

(4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 26747298) has the molecular formula C19H12ClNO3S and a molecular weight of 369.83 g/mol. Its IUPAC name is (4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID26747298
Molecular FormulaC19H12ClNO3S
Molecular Weight369.83 g/mol
Exact Mass369.02
IUPAC Name(4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1cccc(/C=C2/N=C(c3sc4ccccc4c3Cl)OC2=O)c1
InChIInChI=1S/C19H12ClNO3S/c1-23-12-6-4-5-11(9-12)10-14-19(22)24-18(21-14)17-16(20)13-7-2-3-8-15(13)25-17/h2-10H,1H3/b14-10+
InChIKeyLHKPRZAYVNPCEE-GXDHUFHOSA-N
XLogP4.91
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.83
LogP ≤ 54.91
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-(3-chloro-1-benzothiophen-2-yl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1351827
(4Z)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2180049
(4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2180048
(4Z)-2-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6526771
(4Z)-4-[(3-methoxyphenyl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one
CID 2687109
(4Z)-2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2258676
4-[(3-chlorophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 3966448
(4Z)-2-(2,4-dichlorophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 831181
2-(2,4-dichlorophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3109549
2-(5-bromofuran-2-yl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3589005
2-(4-bromophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3989988
methanol;(4E)-4-[(3-methoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 159912770

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 26747298) is (4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one is COc1cccc(/C=C2/N=C(c3sc4ccccc4c3Cl)OC2=O)c1.
What is the InChIKey of (4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is LHKPRZAYVNPCEE-GXDHUFHOSA-N. The full InChI is InChI=1S/C19H12ClNO3S/c1-23-12-6-4-5-11(9-12)10-14-19(22)24-18(21-14)17-16(20)13-7-2-3-8-15(13)25-17/h2-10H,1H3/b14-10+.
What are the key properties of (4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 369.83 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 26747298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).