3-[3-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one

C20H14ClNO3S — CID 60602616

IUPAC3-[3-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one
SMILESO=C(/C=C/c1sc2ccccc2c1Cl)c1cccc(N2CCOC2=O)c1
InChIInChI=1S/C20H14ClNO3S/c21-19-15-6-1-2-7-17(15)26-18(19)9-8-16(23)13-4-3-5-14(12-13)22-10-11-25-20(22)24/h1-9,12H,10-11H2/b9-8+
InChIKeyOQDXTJQJKFBSRB-CMDGGOBGSA-N
MW383.86 g/mol
LogP5.41
Rot. Bonds4

About 3-[3-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one

3-[3-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one (PubChem CID 60602616) has the molecular formula C20H14ClNO3S and a molecular weight of 383.86 g/mol. Its IUPAC name is 3-[3-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[3-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one
PubChem CID60602616
Molecular FormulaC20H14ClNO3S
Molecular Weight383.86 g/mol
Exact Mass383.04
IUPAC Name3-[3-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one
SMILESO=C(/C=C/c1sc2ccccc2c1Cl)c1cccc(N2CCOC2=O)c1
InChIInChI=1S/C20H14ClNO3S/c21-19-15-6-1-2-7-17(15)26-18(19)9-8-16(23)13-4-3-5-14(12-13)22-10-11-25-20(22)24/h1-9,12H,10-11H2/b9-8+
InChIKeyOQDXTJQJKFBSRB-CMDGGOBGSA-N
XLogP5.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.86
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[3-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one (CID 60602616) is 3-[3-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[3-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[3-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one is O=C(/C=C/c1sc2ccccc2c1Cl)c1cccc(N2CCOC2=O)c1.
What is the InChIKey of 3-[3-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one?
The InChIKey is OQDXTJQJKFBSRB-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H14ClNO3S/c21-19-15-6-1-2-7-17(15)26-18(19)9-8-16(23)13-4-3-5-14(12-13)22-10-11-25-20(22)24/h1-9,12H,10-11H2/b9-8+.
What are the key properties of 3-[3-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one?
3-[3-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one has a molecular weight of 383.86 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 60602616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).