3-[5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-N-methyl-4-phenyl-1,3-thiazol-2-imine

C22H18ClN3OS — CID 11475299

IUPAC3-[5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-N-methyl-4-phenyl-1,3-thiazol-2-imine
SMILESC/N=c1\scc(-c2ccccc2)n1-c1c(C)noc1/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClN3OS/c1-15-21(20(27-25-15)13-10-16-8-11-18(23)12-9-16)26-19(14-28-22(26)24-2)17-6-4-3-5-7-17/h3-14H,1-2H3/b13-10+,24-22-
InChIKeyKPTIPLBMNNSKNB-IYUUBGDBSA-N
MW407.93 g/mol
LogP5.86
Rot. Bonds4

About 3-[5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-N-methyl-4-phenyl-1,3-thiazol-2-imine

3-[5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-N-methyl-4-phenyl-1,3-thiazol-2-imine (PubChem CID 11475299) has the molecular formula C22H18ClN3OS and a molecular weight of 407.93 g/mol. Its IUPAC name is 3-[5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-N-methyl-4-phenyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-[5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-N-methyl-4-phenyl-1,3-thiazol-2-imine
PubChem CID11475299
Molecular FormulaC22H18ClN3OS
Molecular Weight407.93 g/mol
Exact Mass407.09
IUPAC Name3-[5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-N-methyl-4-phenyl-1,3-thiazol-2-imine
SMILESC/N=c1\scc(-c2ccccc2)n1-c1c(C)noc1/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClN3OS/c1-15-21(20(27-25-15)13-10-16-8-11-18(23)12-9-16)26-19(14-28-22(26)24-2)17-6-4-3-5-7-17/h3-14H,1-2H3/b13-10+,24-22-
InChIKeyKPTIPLBMNNSKNB-IYUUBGDBSA-N
XLogP5.86
TPSA43.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.93
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-N-methyl-4-phenyl-1,3-thiazol-2-imine?
The IUPAC name of 3-[5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-N-methyl-4-phenyl-1,3-thiazol-2-imine (CID 11475299) is 3-[5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-N-methyl-4-phenyl-1,3-thiazol-2-imine.
What is the SMILES notation for 3-[5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-N-methyl-4-phenyl-1,3-thiazol-2-imine?
The canonical SMILES for 3-[5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-N-methyl-4-phenyl-1,3-thiazol-2-imine is C/N=c1\scc(-c2ccccc2)n1-c1c(C)noc1/C=C/c1ccc(Cl)cc1.
What is the InChIKey of 3-[5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-N-methyl-4-phenyl-1,3-thiazol-2-imine?
The InChIKey is KPTIPLBMNNSKNB-IYUUBGDBSA-N. The full InChI is InChI=1S/C22H18ClN3OS/c1-15-21(20(27-25-15)13-10-16-8-11-18(23)12-9-16)26-19(14-28-22(26)24-2)17-6-4-3-5-7-17/h3-14H,1-2H3/b13-10+,24-22-.
What are the key properties of 3-[5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-N-methyl-4-phenyl-1,3-thiazol-2-imine?
3-[5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-N-methyl-4-phenyl-1,3-thiazol-2-imine has a molecular weight of 407.93 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-N-methyl-4-phenyl-1,3-thiazol-2-imine is sourced from PubChem (CID 11475299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).