3-(2-nitrophenyl)-N-(2-oxothiolan-3-yl)prop-2-enamide

C13H12N2O4S — CID 4100443

IUPAC3-(2-nitrophenyl)-N-(2-oxothiolan-3-yl)prop-2-enamide
SMILESO=C(C=Cc1ccccc1[N+](=O)[O-])NC1CCSC1=O
InChIInChI=1S/C13H12N2O4S/c16-12(14-10-7-8-20-13(10)17)6-5-9-3-1-2-4-11(9)15(18)19/h1-6,10H,7-8H2,(H,14,16)
InChIKeyCKZZTDJCCUSSIT-UHFFFAOYSA-N
MW292.32 g/mol
LogP1.76
Rot. Bonds4

About 3-(2-nitrophenyl)-N-(2-oxothiolan-3-yl)prop-2-enamide

3-(2-nitrophenyl)-N-(2-oxothiolan-3-yl)prop-2-enamide (PubChem CID 4100443) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 3-(2-nitrophenyl)-N-(2-oxothiolan-3-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(2-nitrophenyl)-N-(2-oxothiolan-3-yl)prop-2-enamide
PubChem CID4100443
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name3-(2-nitrophenyl)-N-(2-oxothiolan-3-yl)prop-2-enamide
SMILESO=C(C=Cc1ccccc1[N+](=O)[O-])NC1CCSC1=O
InChIInChI=1S/C13H12N2O4S/c16-12(14-10-7-8-20-13(10)17)6-5-9-3-1-2-4-11(9)15(18)19/h1-6,10H,7-8H2,(H,14,16)
InChIKeyCKZZTDJCCUSSIT-UHFFFAOYSA-N
XLogP1.76
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(4-hydroxycyclohexyl)-3-(2-nitrophenyl)prop-2-enamide
CID 43389284
3-(2-nitrophenyl)-N-(6-oxopiperidin-3-yl)prop-2-enamide
CID 76944811
2-methyl-3-nitro-N-[(3S)-2-oxothiolan-3-yl]benzamide
CID 755948
(E)-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 110903478
(5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione
CID 5382706
1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
CID 91254443
(E)-N'-acetyl-3-(2-nitrophenyl)prop-2-enehydrazide
CID 30769477
(E)-N-(2,6-difluorophenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 51158962
(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790
N-(4-hydroxybutan-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 3095163
(Z)-5-(2-nitrophenyl)-3-oxopent-4-enoic acid
CID 70083415
(Z)-3-(2-nitrophenyl)-1-pyridin-2-ylprop-2-en-1-one
CID 99927331

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitrophenyl)-N-(2-oxothiolan-3-yl)prop-2-enamide?
The IUPAC name of 3-(2-nitrophenyl)-N-(2-oxothiolan-3-yl)prop-2-enamide (CID 4100443) is 3-(2-nitrophenyl)-N-(2-oxothiolan-3-yl)prop-2-enamide.
What is the SMILES notation for 3-(2-nitrophenyl)-N-(2-oxothiolan-3-yl)prop-2-enamide?
The canonical SMILES for 3-(2-nitrophenyl)-N-(2-oxothiolan-3-yl)prop-2-enamide is O=C(C=Cc1ccccc1[N+](=O)[O-])NC1CCSC1=O.
What is the InChIKey of 3-(2-nitrophenyl)-N-(2-oxothiolan-3-yl)prop-2-enamide?
The InChIKey is CKZZTDJCCUSSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c16-12(14-10-7-8-20-13(10)17)6-5-9-3-1-2-4-11(9)15(18)19/h1-6,10H,7-8H2,(H,14,16).
What are the key properties of 3-(2-nitrophenyl)-N-(2-oxothiolan-3-yl)prop-2-enamide?
3-(2-nitrophenyl)-N-(2-oxothiolan-3-yl)prop-2-enamide has a molecular weight of 292.32 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitrophenyl)-N-(2-oxothiolan-3-yl)prop-2-enamide is sourced from PubChem (CID 4100443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).