4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate

C11H7N2O3S- — CID 2052605

IUPAC4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate
SMILESNC1=NC(=O)/C(=C/c2ccc(C(=O)[O-])cc2)S1
InChIInChI=1S/C11H8N2O3S/c12-11-13-9(14)8(17-11)5-6-1-3-7(4-2-6)10(15)16/h1-5H,(H,15,16)(H2,12,13,14)/p-1/b8-5-
InChIKeyXAAJPLDVJNMAIC-YVMONPNESA-M
MW247.26 g/mol
LogP-0.02
Rot. Bonds2

About 4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate

4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate (PubChem CID 2052605) has the molecular formula C11H7N2O3S- and a molecular weight of 247.26 g/mol. Its IUPAC name is 4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate.

Molecular Properties

Compound Name4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate
PubChem CID2052605
Molecular FormulaC11H7N2O3S-
Molecular Weight247.26 g/mol
Exact Mass247.02
IUPAC Name4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate
SMILESNC1=NC(=O)/C(=C/c2ccc(C(=O)[O-])cc2)S1
InChIInChI=1S/C11H8N2O3S/c12-11-13-9(14)8(17-11)5-6-1-3-7(4-2-6)10(15)16/h1-5H,(H,15,16)(H2,12,13,14)/p-1/b8-5-
InChIKeyXAAJPLDVJNMAIC-YVMONPNESA-M
XLogP-0.02
TPSA95.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 5-0.02
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'}

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Related Compounds

4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzaldehyde
CID 1201096
2-amino-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 2828980
[4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-methylbenzoate
CID 1206337
(5E)-2-amino-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one
CID 2278526
[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-bromobenzoate
CID 1370336
acetic acid;(5E)-2-amino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 52997289
[4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] benzoate
CID 1232677
(5E)-2-amino-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one
CID 18526834
2-amino-5-(thiophen-3-ylmethylidene)-1,3-thiazol-4-one
CID 2865758
(5Z)-2-amino-5-[(4-butoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 19176660
3-[5-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]benzoate
CID 7453038
[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 3-nitrobenzoate
CID 1369625

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate?
The IUPAC name of 4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate (CID 2052605) is 4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate.
What is the SMILES notation for 4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate?
The canonical SMILES for 4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate is NC1=NC(=O)/C(=C/c2ccc(C(=O)[O-])cc2)S1.
What is the InChIKey of 4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate?
The InChIKey is XAAJPLDVJNMAIC-YVMONPNESA-M. The full InChI is InChI=1S/C11H8N2O3S/c12-11-13-9(14)8(17-11)5-6-1-3-7(4-2-6)10(15)16/h1-5H,(H,15,16)(H2,12,13,14)/p-1/b8-5-.
What are the key properties of 4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate?
4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate has a molecular weight of 247.26 g/mol, XLogP of -0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate is sourced from PubChem (CID 2052605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).