(Z)-4-anilino-2-methyl-4-oxobut-2-enethioic S-acid

C11H11NO2S — CID 88841079

IUPAC(Z)-4-anilino-2-methyl-4-oxobut-2-enethioic S-acid
SMILESC/C(=C/C(=O)Nc1ccccc1)C(=O)S
InChIInChI=1S/C11H11NO2S/c1-8(11(14)15)7-10(13)12-9-5-3-2-4-6-9/h2-7H,1H3,(H,12,13)(H,14,15)/b8-7-
InChIKeyKHSPNORDKSATCU-FPLPWBNLSA-N
MW221.28 g/mol
LogP2.03
Rot. Bonds3

About (Z)-4-anilino-2-methyl-4-oxobut-2-enethioic S-acid

(Z)-4-anilino-2-methyl-4-oxobut-2-enethioic S-acid (PubChem CID 88841079) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is (Z)-4-anilino-2-methyl-4-oxobut-2-enethioic S-acid.

Molecular Properties

Compound Name(Z)-4-anilino-2-methyl-4-oxobut-2-enethioic S-acid
PubChem CID88841079
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name(Z)-4-anilino-2-methyl-4-oxobut-2-enethioic S-acid
SMILESC/C(=C/C(=O)Nc1ccccc1)C(=O)S
InChIInChI=1S/C11H11NO2S/c1-8(11(14)15)7-10(13)12-9-5-3-2-4-6-9/h2-7H,1H3,(H,12,13)(H,14,15)/b8-7-
InChIKeyKHSPNORDKSATCU-FPLPWBNLSA-N
XLogP2.03
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (Z)-4-anilino-2-methyl-4-oxobut-2-enethioic S-acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N',2-dimethyl-N-phenylbut-2-enediamide
CID 69341649
N-phenyl-3-trimethylsilyloxybut-2-enamide
CID 169452273
(Z)-3-(methylamino)-N,3-diphenylprop-2-enamide
CID 25157764
acetyl bromide;N-phenylacetamide
CID 175285562
(E)-3-anilinobut-2-enoic acid
CID 89350388
(Z)-N-phenylbut-2-enamide
CID 59909226
cobalt;N-phenylacetamide
CID 158689050
deuteriomethane;ethane;N-phenylacetamide
CID 91156750
(E)-4-[4-(dimethylamino)anilino]-2-methyl-4-oxobut-2-enoic acid
CID 82335606
phenylcarbamothioic S-acid;hydrofluoride
CID 175225521
N-phenyl-3,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enamide
CID 122230898
N-[(Z)-4-methyliminopent-2-en-2-yl]aniline
CID 23579015

Frequently Asked Questions

What is the IUPAC name of (Z)-4-anilino-2-methyl-4-oxobut-2-enethioic S-acid?
The IUPAC name of (Z)-4-anilino-2-methyl-4-oxobut-2-enethioic S-acid (CID 88841079) is (Z)-4-anilino-2-methyl-4-oxobut-2-enethioic S-acid.
What is the SMILES notation for (Z)-4-anilino-2-methyl-4-oxobut-2-enethioic S-acid?
The canonical SMILES for (Z)-4-anilino-2-methyl-4-oxobut-2-enethioic S-acid is C/C(=C/C(=O)Nc1ccccc1)C(=O)S.
What is the InChIKey of (Z)-4-anilino-2-methyl-4-oxobut-2-enethioic S-acid?
The InChIKey is KHSPNORDKSATCU-FPLPWBNLSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-8(11(14)15)7-10(13)12-9-5-3-2-4-6-9/h2-7H,1H3,(H,12,13)(H,14,15)/b8-7-.
What are the key properties of (Z)-4-anilino-2-methyl-4-oxobut-2-enethioic S-acid?
(Z)-4-anilino-2-methyl-4-oxobut-2-enethioic S-acid has a molecular weight of 221.28 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-anilino-2-methyl-4-oxobut-2-enethioic S-acid is sourced from PubChem (CID 88841079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).