ethyl 3-[[4-hydroxy-3-methyl-5-[(2-oxonaphthalen-1-ylidene)methyl]-1,3-thiazol-2-ylidene]amino]benzoate

C24H20N2O4S — CID 5222922

IUPACethyl 3-[[4-hydroxy-3-methyl-5-[(2-oxonaphthalen-1-ylidene)methyl]-1,3-thiazol-2-ylidene]amino]benzoate
SMILESCCOC(=O)c1cccc(/N=c2/sc(C=C3C(=O)C=Cc4ccccc43)c(O)n2C)c1
InChIInChI=1S/C24H20N2O4S/c1-3-30-23(29)16-8-6-9-17(13-16)25-24-26(2)22(28)21(31-24)14-19-18-10-5-4-7-15(18)11-12-20(19)27/h4-14,28H,3H2,1-2H3/b19-14?,25-24+
InChIKeyMEAPQSUGLDWPOZ-KRIXBPQJSA-N
MW432.50 g/mol
LogP4.34
Rot. Bonds4

About ethyl 3-[[4-hydroxy-3-methyl-5-[(2-oxonaphthalen-1-ylidene)methyl]-1,3-thiazol-2-ylidene]amino]benzoate

ethyl 3-[[4-hydroxy-3-methyl-5-[(2-oxonaphthalen-1-ylidene)methyl]-1,3-thiazol-2-ylidene]amino]benzoate (PubChem CID 5222922) has the molecular formula C24H20N2O4S and a molecular weight of 432.50 g/mol. Its IUPAC name is ethyl 3-[[4-hydroxy-3-methyl-5-[(2-oxonaphthalen-1-ylidene)methyl]-1,3-thiazol-2-ylidene]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[4-hydroxy-3-methyl-5-[(2-oxonaphthalen-1-ylidene)methyl]-1,3-thiazol-2-ylidene]amino]benzoate
PubChem CID5222922
Molecular FormulaC24H20N2O4S
Molecular Weight432.50 g/mol
Exact Mass432.11
IUPAC Nameethyl 3-[[4-hydroxy-3-methyl-5-[(2-oxonaphthalen-1-ylidene)methyl]-1,3-thiazol-2-ylidene]amino]benzoate
SMILESCCOC(=O)c1cccc(/N=c2/sc(C=C3C(=O)C=Cc4ccccc43)c(O)n2C)c1
InChIInChI=1S/C24H20N2O4S/c1-3-30-23(29)16-8-6-9-17(13-16)25-24-26(2)22(28)21(31-24)14-19-18-10-5-4-7-15(18)11-12-20(19)27/h4-14,28H,3H2,1-2H3/b19-14?,25-24+
InChIKeyMEAPQSUGLDWPOZ-KRIXBPQJSA-N
XLogP4.34
TPSA80.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-amino-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]naphthalen-2-one
CID 1228552
(3-ethoxycarbonylphenyl)iminoazanium
CID 144841840
(1E)-1-[(2-amino-4-hydroxy-1,3-thiazol-5-yl)methylidene]naphthalen-2-one
CID 135996792
methyl 1-(3-acetylphenyl)-5-hydroxy-2-methyl-4-[(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate
CID 137094293
ethyl 3-[[3-methyl-4-oxo-5-[(3-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4554693
ethyl 3-[[3-ethyl-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 5109531
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 4-[(4-hydroxy-3-methyl-2-oxo-1,3-thiazol-5-yl)methylideneamino]benzoate
CID 135941213
ethyl 3-[[3-ethyl-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4006204
ethyl 3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoate
CID 137266478
ethyl 3-[[5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 5032082
2-(3,4-dimethylphenyl)imino-5-[(Z)-indol-3-ylidenemethyl]-3-methyl-1,3-thiazol-4-ol
CID 135589537

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-hydroxy-3-methyl-5-[(2-oxonaphthalen-1-ylidene)methyl]-1,3-thiazol-2-ylidene]amino]benzoate?
The IUPAC name of ethyl 3-[[4-hydroxy-3-methyl-5-[(2-oxonaphthalen-1-ylidene)methyl]-1,3-thiazol-2-ylidene]amino]benzoate (CID 5222922) is ethyl 3-[[4-hydroxy-3-methyl-5-[(2-oxonaphthalen-1-ylidene)methyl]-1,3-thiazol-2-ylidene]amino]benzoate.
What is the SMILES notation for ethyl 3-[[4-hydroxy-3-methyl-5-[(2-oxonaphthalen-1-ylidene)methyl]-1,3-thiazol-2-ylidene]amino]benzoate?
The canonical SMILES for ethyl 3-[[4-hydroxy-3-methyl-5-[(2-oxonaphthalen-1-ylidene)methyl]-1,3-thiazol-2-ylidene]amino]benzoate is CCOC(=O)c1cccc(/N=c2/sc(C=C3C(=O)C=Cc4ccccc43)c(O)n2C)c1.
What is the InChIKey of ethyl 3-[[4-hydroxy-3-methyl-5-[(2-oxonaphthalen-1-ylidene)methyl]-1,3-thiazol-2-ylidene]amino]benzoate?
The InChIKey is MEAPQSUGLDWPOZ-KRIXBPQJSA-N. The full InChI is InChI=1S/C24H20N2O4S/c1-3-30-23(29)16-8-6-9-17(13-16)25-24-26(2)22(28)21(31-24)14-19-18-10-5-4-7-15(18)11-12-20(19)27/h4-14,28H,3H2,1-2H3/b19-14?,25-24+.
What are the key properties of ethyl 3-[[4-hydroxy-3-methyl-5-[(2-oxonaphthalen-1-ylidene)methyl]-1,3-thiazol-2-ylidene]amino]benzoate?
ethyl 3-[[4-hydroxy-3-methyl-5-[(2-oxonaphthalen-1-ylidene)methyl]-1,3-thiazol-2-ylidene]amino]benzoate has a molecular weight of 432.50 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-hydroxy-3-methyl-5-[(2-oxonaphthalen-1-ylidene)methyl]-1,3-thiazol-2-ylidene]amino]benzoate is sourced from PubChem (CID 5222922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).