2-chloro-N-[3-[(E)-3-oxo-3-(1,3-thiazol-4-yl)prop-1-enyl]phenyl]benzamide

C19H13ClN2O2S — CID 167818667

IUPAC2-chloro-N-[3-[(E)-3-oxo-3-(1,3-thiazol-4-yl)prop-1-enyl]phenyl]benzamide
SMILESO=C(/C=C/c1cccc(NC(=O)c2ccccc2Cl)c1)c1cscn1
InChIInChI=1S/C19H13ClN2O2S/c20-16-7-2-1-6-15(16)19(24)22-14-5-3-4-13(10-14)8-9-18(23)17-11-25-12-21-17/h1-12H,(H,22,24)/b9-8+
InChIKeyQITYZPRKGINJLB-CMDGGOBGSA-N
MW368.85 g/mol
LogP4.94
Rot. Bonds5

About 2-chloro-N-[3-[(E)-3-oxo-3-(1,3-thiazol-4-yl)prop-1-enyl]phenyl]benzamide

2-chloro-N-[3-[(E)-3-oxo-3-(1,3-thiazol-4-yl)prop-1-enyl]phenyl]benzamide (PubChem CID 167818667) has the molecular formula C19H13ClN2O2S and a molecular weight of 368.85 g/mol. Its IUPAC name is 2-chloro-N-[3-[(E)-3-oxo-3-(1,3-thiazol-4-yl)prop-1-enyl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[(E)-3-oxo-3-(1,3-thiazol-4-yl)prop-1-enyl]phenyl]benzamide
PubChem CID167818667
Molecular FormulaC19H13ClN2O2S
Molecular Weight368.85 g/mol
Exact Mass368.04
IUPAC Name2-chloro-N-[3-[(E)-3-oxo-3-(1,3-thiazol-4-yl)prop-1-enyl]phenyl]benzamide
SMILESO=C(/C=C/c1cccc(NC(=O)c2ccccc2Cl)c1)c1cscn1
InChIInChI=1S/C19H13ClN2O2S/c20-16-7-2-1-6-15(16)19(24)22-14-5-3-4-13(10-14)8-9-18(23)17-11-25-12-21-17/h1-12H,(H,22,24)/b9-8+
InChIKeyQITYZPRKGINJLB-CMDGGOBGSA-N
XLogP4.94
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.85
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[(E)-3-oxo-3-(1,3-thiazol-4-yl)prop-1-enyl]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[3-[(E)-3-oxo-3-(1,3-thiazol-4-yl)prop-1-enyl]phenyl]benzamide (CID 167818667) is 2-chloro-N-[3-[(E)-3-oxo-3-(1,3-thiazol-4-yl)prop-1-enyl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-[(E)-3-oxo-3-(1,3-thiazol-4-yl)prop-1-enyl]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[(E)-3-oxo-3-(1,3-thiazol-4-yl)prop-1-enyl]phenyl]benzamide is O=C(/C=C/c1cccc(NC(=O)c2ccccc2Cl)c1)c1cscn1.
What is the InChIKey of 2-chloro-N-[3-[(E)-3-oxo-3-(1,3-thiazol-4-yl)prop-1-enyl]phenyl]benzamide?
The InChIKey is QITYZPRKGINJLB-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H13ClN2O2S/c20-16-7-2-1-6-15(16)19(24)22-14-5-3-4-13(10-14)8-9-18(23)17-11-25-12-21-17/h1-12H,(H,22,24)/b9-8+.
What are the key properties of 2-chloro-N-[3-[(E)-3-oxo-3-(1,3-thiazol-4-yl)prop-1-enyl]phenyl]benzamide?
2-chloro-N-[3-[(E)-3-oxo-3-(1,3-thiazol-4-yl)prop-1-enyl]phenyl]benzamide has a molecular weight of 368.85 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[(E)-3-oxo-3-(1,3-thiazol-4-yl)prop-1-enyl]phenyl]benzamide is sourced from PubChem (CID 167818667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).