[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylideneamino] 3-methylbenzoate

C20H18N2O2S — CID 2767968

IUPAC[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylideneamino] 3-methylbenzoate
SMILESCC(=NOC(=O)c1cccc(C)c1)c1sc(-c2ccccc2)nc1C
InChIInChI=1S/C20H18N2O2S/c1-13-8-7-11-17(12-13)20(23)24-22-15(3)18-14(2)21-19(25-18)16-9-5-4-6-10-16/h4-12H,1-3H3
InChIKeyRHBWSRQRWUDTTE-UHFFFAOYSA-N
MW350.44 g/mol
LogP5.01
Rot. Bonds4

About [1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylideneamino] 3-methylbenzoate

[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylideneamino] 3-methylbenzoate (PubChem CID 2767968) has the molecular formula C20H18N2O2S and a molecular weight of 350.44 g/mol. Its IUPAC name is [1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylideneamino] 3-methylbenzoate.

Molecular Properties

Compound Name[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylideneamino] 3-methylbenzoate
PubChem CID2767968
Molecular FormulaC20H18N2O2S
Molecular Weight350.44 g/mol
Exact Mass350.11
IUPAC Name[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylideneamino] 3-methylbenzoate
SMILESCC(=NOC(=O)c1cccc(C)c1)c1sc(-c2ccccc2)nc1C
InChIInChI=1S/C20H18N2O2S/c1-13-8-7-11-17(12-13)20(23)24-22-15(3)18-14(2)21-19(25-18)16-9-5-4-6-10-16/h4-12H,1-3H3
InChIKeyRHBWSRQRWUDTTE-UHFFFAOYSA-N
XLogP5.01
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.44
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-phenyl-1,3-thiazol-2-yl)benzoic Acid
CID 1483684
2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]benzoic Acid
CID 2353244
Benzoic acid, 3-(4-methyl-2-thiazolyl)-
CID 215202
4-Methyl-5-{[(3-methylbenzoyl)oxy]ethanimidoyl}-2-phenyl-1,3-thiazole
CID 9581910
5-{[(4-Fluorobenzoyl)oxy]ethanimidoyl}-4-methyl-2-phenyl-1,3-thiazole
CID 9581912
5-{[(4-Chlorobenzoyl)oxy]ethanimidoyl}-4-methyl-2-phenyl-1,3-thiazole
CID 9581914
2-(4-Chlorophenyl)-5-{[(4-fluorobenzoyl)oxy]ethanimidoyl}-4-methyl-1,3-thiazole
CID 9613394
methyl 4-[5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-5-methyl-4H-1,2-oxazol-3-yl]benzoate
CID 16746039
methyl 4-[5-methyl-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4H-1,2-oxazol-3-yl]benzoate
CID 16746113
2-(2-(4-Methylbenzyl)-4-phenylthiazol-5-yl)acetic acid
CID 46229758
4-(5-Methyl-4-phenyl-1,3-thiazol-2-yl)benzoic acid
CID 60729785
Ethyl 4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)benzoate
CID 71568951

Frequently Asked Questions

What is the IUPAC name of [1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylideneamino] 3-methylbenzoate?
The IUPAC name of [1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylideneamino] 3-methylbenzoate (CID 2767968) is [1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylideneamino] 3-methylbenzoate.
What is the SMILES notation for [1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylideneamino] 3-methylbenzoate?
The canonical SMILES for [1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylideneamino] 3-methylbenzoate is CC(=NOC(=O)c1cccc(C)c1)c1sc(-c2ccccc2)nc1C.
What is the InChIKey of [1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylideneamino] 3-methylbenzoate?
The InChIKey is RHBWSRQRWUDTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2S/c1-13-8-7-11-17(12-13)20(23)24-22-15(3)18-14(2)21-19(25-18)16-9-5-4-6-10-16/h4-12H,1-3H3.
What are the key properties of [1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylideneamino] 3-methylbenzoate?
[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylideneamino] 3-methylbenzoate has a molecular weight of 350.44 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylideneamino] 3-methylbenzoate is sourced from PubChem (CID 2767968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).