(E)-1-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)prop-2-en-1-one

C16H10ClNOS — CID 127032097

IUPAC(E)-1-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Cl)c1)c1nc2ccccc2s1
InChIInChI=1S/C16H10ClNOS/c17-12-5-3-4-11(10-12)8-9-14(19)16-18-13-6-1-2-7-15(13)20-16/h1-10H/b9-8+
InChIKeyCUNMOCSNSODNHJ-CMDGGOBGSA-N
MW299.78 g/mol
LogP4.85
Rot. Bonds3

About (E)-1-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)prop-2-en-1-one

(E)-1-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)prop-2-en-1-one (PubChem CID 127032097) has the molecular formula C16H10ClNOS and a molecular weight of 299.78 g/mol. Its IUPAC name is (E)-1-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)prop-2-en-1-one
PubChem CID127032097
Molecular FormulaC16H10ClNOS
Molecular Weight299.78 g/mol
Exact Mass299.02
IUPAC Name(E)-1-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Cl)c1)c1nc2ccccc2s1
InChIInChI=1S/C16H10ClNOS/c17-12-5-3-4-11(10-12)8-9-14(19)16-18-13-6-1-2-7-15(13)20-16/h1-10H/b9-8+
InChIKeyCUNMOCSNSODNHJ-CMDGGOBGSA-N
XLogP4.85
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (E)-1-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)prop-2-en-1-one (CID 127032097) is (E)-1-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)prop-2-en-1-one is O=C(/C=C/c1cccc(Cl)c1)c1nc2ccccc2s1.
What is the InChIKey of (E)-1-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)prop-2-en-1-one?
The InChIKey is CUNMOCSNSODNHJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H10ClNOS/c17-12-5-3-4-11(10-12)8-9-14(19)16-18-13-6-1-2-7-15(13)20-16/h1-10H/b9-8+.
What are the key properties of (E)-1-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)prop-2-en-1-one?
(E)-1-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)prop-2-en-1-one has a molecular weight of 299.78 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 127032097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).