[2-imino-2-(2-phenyl-1,3-thiazol-4-yl)ethyl] 4-methylbenzoate

C19H16N2O2S — CID 20849777

IUPAC[2-imino-2-(2-phenyl-1,3-thiazol-4-yl)ethyl] 4-methylbenzoate
SMILES[H]/N=C(/COC(=O)c1ccc(C)cc1)c1csc(-c2ccccc2)n1
InChIInChI=1S/C19H16N2O2S/c1-13-7-9-15(10-8-13)19(22)23-11-16(20)17-12-24-18(21-17)14-5-3-2-4-6-14/h2-10,12,20H,11H2,1H3/b20-16-
InChIKeyYRKQIYHFJXQCPK-SILNSSARSA-N
MW336.42 g/mol
LogP4.34
Rot. Bonds5

About [2-imino-2-(2-phenyl-1,3-thiazol-4-yl)ethyl] 4-methylbenzoate

[2-imino-2-(2-phenyl-1,3-thiazol-4-yl)ethyl] 4-methylbenzoate (PubChem CID 20849777) has the molecular formula C19H16N2O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is [2-imino-2-(2-phenyl-1,3-thiazol-4-yl)ethyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-imino-2-(2-phenyl-1,3-thiazol-4-yl)ethyl] 4-methylbenzoate
PubChem CID20849777
Molecular FormulaC19H16N2O2S
Molecular Weight336.42 g/mol
Exact Mass336.09
IUPAC Name[2-imino-2-(2-phenyl-1,3-thiazol-4-yl)ethyl] 4-methylbenzoate
SMILES[H]/N=C(/COC(=O)c1ccc(C)cc1)c1csc(-c2ccccc2)n1
InChIInChI=1S/C19H16N2O2S/c1-13-7-9-15(10-8-13)19(22)23-11-16(20)17-12-24-18(21-17)14-5-3-2-4-6-14/h2-10,12,20H,11H2,1H3/b20-16-
InChIKeyYRKQIYHFJXQCPK-SILNSSARSA-N
XLogP4.34
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-imino-2-(2-phenyl-1,3-thiazol-4-yl)ethyl] 4-methylbenzoate?
The IUPAC name of [2-imino-2-(2-phenyl-1,3-thiazol-4-yl)ethyl] 4-methylbenzoate (CID 20849777) is [2-imino-2-(2-phenyl-1,3-thiazol-4-yl)ethyl] 4-methylbenzoate.
What is the SMILES notation for [2-imino-2-(2-phenyl-1,3-thiazol-4-yl)ethyl] 4-methylbenzoate?
The canonical SMILES for [2-imino-2-(2-phenyl-1,3-thiazol-4-yl)ethyl] 4-methylbenzoate is [H]/N=C(/COC(=O)c1ccc(C)cc1)c1csc(-c2ccccc2)n1.
What is the InChIKey of [2-imino-2-(2-phenyl-1,3-thiazol-4-yl)ethyl] 4-methylbenzoate?
The InChIKey is YRKQIYHFJXQCPK-SILNSSARSA-N. The full InChI is InChI=1S/C19H16N2O2S/c1-13-7-9-15(10-8-13)19(22)23-11-16(20)17-12-24-18(21-17)14-5-3-2-4-6-14/h2-10,12,20H,11H2,1H3/b20-16-.
What are the key properties of [2-imino-2-(2-phenyl-1,3-thiazol-4-yl)ethyl] 4-methylbenzoate?
[2-imino-2-(2-phenyl-1,3-thiazol-4-yl)ethyl] 4-methylbenzoate has a molecular weight of 336.42 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-imino-2-(2-phenyl-1,3-thiazol-4-yl)ethyl] 4-methylbenzoate is sourced from PubChem (CID 20849777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).