ethyl 4-[(2-hydroxy-5-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate

C13H13N3O6S — CID 3510343

IUPACethyl 4-[(2-hydroxy-5-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C13H13N3O6S/c1-2-22-12(19)6-5-11(18)15-13(23)14-9-7-8(16(20)21)3-4-10(9)17/h3-7,17H,2H2,1H3,(H2,14,15,18,23)
InChIKeyWUCUMZNHBPIKCN-UHFFFAOYSA-N
MW339.33 g/mol
LogP1.23
Rot. Bonds5

About ethyl 4-[(2-hydroxy-5-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate

ethyl 4-[(2-hydroxy-5-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate (PubChem CID 3510343) has the molecular formula C13H13N3O6S and a molecular weight of 339.33 g/mol. Its IUPAC name is ethyl 4-[(2-hydroxy-5-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl 4-[(2-hydroxy-5-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate
PubChem CID3510343
Molecular FormulaC13H13N3O6S
Molecular Weight339.33 g/mol
Exact Mass339.05
IUPAC Nameethyl 4-[(2-hydroxy-5-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C13H13N3O6S/c1-2-22-12(19)6-5-11(18)15-13(23)14-9-7-8(16(20)21)3-4-10(9)17/h3-7,17H,2H2,1H3,(H2,14,15,18,23)
InChIKeyWUCUMZNHBPIKCN-UHFFFAOYSA-N
XLogP1.23
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(2-methoxy-5-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 3510338
ethyl 4-[(4-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 3501991
ethyl 4-[[(4-nitrobenzoyl)amino]carbamothioylamino]-4-oxobut-2-enoate
CID 3489166
3-(2-chlorophenyl)-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]prop-2-enamide
CID 4508499
N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-2,2-dimethylpropanamide
CID 17100127
(E)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176185
ethyl (E)-4-[(4-nitrobenzoyl)amino]-4-oxobut-2-enoate
CID 10924285
ethyl (E)-4-[2-(2,4-dinitrophenyl)hydrazinyl]-4-oxobut-2-enoate
CID 10925368
(E)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187128
5-bromo-2-ethoxy-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide
CID 17353172
ethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 4928794
1-ethyl-3-(2-hydroxy-5-nitrophenyl)-1-methylurea
CID 107745893

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-hydroxy-5-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate?
The IUPAC name of ethyl 4-[(2-hydroxy-5-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate (CID 3510343) is ethyl 4-[(2-hydroxy-5-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl 4-[(2-hydroxy-5-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl 4-[(2-hydroxy-5-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate is CCOC(=O)C=CC(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of ethyl 4-[(2-hydroxy-5-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate?
The InChIKey is WUCUMZNHBPIKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O6S/c1-2-22-12(19)6-5-11(18)15-13(23)14-9-7-8(16(20)21)3-4-10(9)17/h3-7,17H,2H2,1H3,(H2,14,15,18,23).
What are the key properties of ethyl 4-[(2-hydroxy-5-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate?
ethyl 4-[(2-hydroxy-5-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate has a molecular weight of 339.33 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-hydroxy-5-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 3510343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).