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

C12H10N2O3S — CID 1379683

IUPACmethyl 4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2\SC(N)=NC2=O)cc1
InChIInChI=1S/C12H10N2O3S/c1-17-11(16)8-4-2-7(3-5-8)6-9-10(15)14-12(13)18-9/h2-6H,1H3,(H2,13,14,15)/b9-6-
InChIKeyRVPDAFREEZSBDU-TWGQIWQCSA-N
MW262.29 g/mol
LogP1.40
Rot. Bonds2

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

methyl 4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate (PubChem CID 1379683) has the molecular formula C12H10N2O3S and a molecular weight of 262.29 g/mol. Its IUPAC name is methyl 4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate
PubChem CID1379683
Molecular FormulaC12H10N2O3S
Molecular Weight262.29 g/mol
Exact Mass262.04
IUPAC Namemethyl 4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2\SC(N)=NC2=O)cc1
InChIInChI=1S/C12H10N2O3S/c1-17-11(16)8-4-2-7(3-5-8)6-9-10(15)14-12(13)18-9/h2-6H,1H3,(H2,13,14,15)/b9-6-
InChIKeyRVPDAFREEZSBDU-TWGQIWQCSA-N
XLogP1.40
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.40
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

Methyl 4-[(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)methyl]benzoate
CID 591202
Ethyl 4-((2-imino-4-oxothiazolidin-5-yl)methyl)benzoate
CID 4546712
methyl 4-{[2-(methylthio)-5-oxo-1,3-thiazol-4(5H)-ylidene]methyl}benzoate
CID 885625
(Z)-methyl 4-((4-oxo-2-(p-tolyl)thiazol-5(4H)-ylidene)methyl)benzoate
CID 2253173
Methyl 4-[(3-methyl-1,3-thiazol-2-ylidene)carbamoyl]benzoate
CID 8894901
methyl 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 1379728
methyl 4-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 71462348
4-[[(4-Oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)thio]methyl]benzoic acid methyl ester
CID 135546884
methyl 4-[(Z)-(4-oxo-2-sulfanyl-1,3-thiazol-5(4H)-ylidene)methyl]benzoate
CID 1204564
Methyl 4-(4,5-dihydro-1,3-thiazol-2-ylcarbamoyl)benzoate
CID 22474624
Methyl 4-(((4-amino-6-oxo-1,6-dihydropyrimidin-2-yl)thio)methyl)benzoate
CID 135438731
Methyl 2-((2-amino-4-oxo-4,5-dihydrothiazol-5-yl)methyl)benzoate
CID 4875364

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate?
The IUPAC name of methyl 4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate (CID 1379683) is methyl 4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate is COC(=O)c1ccc(/C=C2\SC(N)=NC2=O)cc1.
What is the InChIKey of methyl 4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate?
The InChIKey is RVPDAFREEZSBDU-TWGQIWQCSA-N. The full InChI is InChI=1S/C12H10N2O3S/c1-17-11(16)8-4-2-7(3-5-8)6-9-10(15)14-12(13)18-9/h2-6H,1H3,(H2,13,14,15)/b9-6-.
What are the key properties of methyl 4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate?
methyl 4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate has a molecular weight of 262.29 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate is sourced from PubChem (CID 1379683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).