[4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-methylbenzoate

C18H14N2O3S — CID 1206337

IUPAC[4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(/C=C3/SC(N)=NC3=O)cc2)cc1
InChIInChI=1S/C18H14N2O3S/c1-11-2-6-13(7-3-11)17(22)23-14-8-4-12(5-9-14)10-15-16(21)20-18(19)24-15/h2-10H,1H3,(H2,19,20,21)/b15-10+
InChIKeyCGVPFPYDAGDBOS-XNTDXEJSSA-N
MW338.39 g/mol
LogP3.14
Rot. Bonds3

About [4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-methylbenzoate

[4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-methylbenzoate (PubChem CID 1206337) has the molecular formula C18H14N2O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is [4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-methylbenzoate
PubChem CID1206337
Molecular FormulaC18H14N2O3S
Molecular Weight338.39 g/mol
Exact Mass338.07
IUPAC Name[4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(/C=C3/SC(N)=NC3=O)cc2)cc1
InChIInChI=1S/C18H14N2O3S/c1-11-2-6-13(7-3-11)17(22)23-14-8-4-12(5-9-14)10-15-16(21)20-18(19)24-15/h2-10H,1H3,(H2,19,20,21)/b15-10+
InChIKeyCGVPFPYDAGDBOS-XNTDXEJSSA-N
XLogP3.14
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-bromobenzoate
CID 1370336
[4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] benzoate
CID 1232677
2-amino-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 2828980
[5-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 2890765
[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 3-nitrobenzoate
CID 1369625
acetic acid;(5E)-2-amino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 52997289
[3-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-tert-butylbenzoate
CID 1295197
4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate
CID 2052605
[4-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] benzoate
CID 3819239
(5Z)-2-amino-5-[(4-butoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 19176660
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzaldehyde
CID 1201096

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-methylbenzoate?
The IUPAC name of [4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-methylbenzoate (CID 1206337) is [4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(/C=C3/SC(N)=NC3=O)cc2)cc1.
What is the InChIKey of [4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-methylbenzoate?
The InChIKey is CGVPFPYDAGDBOS-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H14N2O3S/c1-11-2-6-13(7-3-11)17(22)23-14-8-4-12(5-9-14)10-15-16(21)20-18(19)24-15/h2-10H,1H3,(H2,19,20,21)/b15-10+.
What are the key properties of [4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-methylbenzoate?
[4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-methylbenzoate has a molecular weight of 338.39 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 1206337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).