(E)-4-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid

C25H19NO4S — CID 18894841

IUPAC(E)-4-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1cccc(SCC(=O)c2ccc3c(c2)Cc2ccccc2-3)c1
InChIInChI=1S/C25H19NO4S/c27-23(17-8-9-22-18(13-17)12-16-4-1-2-7-21(16)22)15-31-20-6-3-5-19(14-20)26-24(28)10-11-25(29)30/h1-11,13-14H,12,15H2,(H,26,28)(H,29,30)/b11-10+
InChIKeyGVOVKQZAZSZNCT-ZHACJKMWSA-N
MW429.50 g/mol
LogP4.81
Rot. Bonds7

About (E)-4-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid

(E)-4-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid (PubChem CID 18894841) has the molecular formula C25H19NO4S and a molecular weight of 429.50 g/mol. Its IUPAC name is (E)-4-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
PubChem CID18894841
Molecular FormulaC25H19NO4S
Molecular Weight429.50 g/mol
Exact Mass429.10
IUPAC Name(E)-4-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1cccc(SCC(=O)c2ccc3c(c2)Cc2ccccc2-3)c1
InChIInChI=1S/C25H19NO4S/c27-23(17-8-9-22-18(13-17)12-16-4-1-2-7-21(16)22)15-31-20-6-3-5-19(14-20)26-24(28)10-11-25(29)30/h1-11,13-14H,12,15H2,(H,26,28)(H,29,30)/b11-10+
InChIKeyGVOVKQZAZSZNCT-ZHACJKMWSA-N
XLogP4.81
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19301567
(E)-4-[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18894837
1-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylphenyl]-3-(2-methoxyphenyl)thiourea
CID 19300121
N-[(Z)-3-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19301693
(E)-4-[3-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18894838
N-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylphenyl]benzenesulfonamide
CID 23096843
3-chloro-N-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylphenyl]benzamide
CID 23096582
N-[(Z)-3-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783646
1-(9H-fluoren-2-yl)-3-phenylpropane-1,3-dione
CID 132527641
N-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide
CID 22778319
(E)-4-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896784
N-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 23097917

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid (CID 18894841) is (E)-4-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1cccc(SCC(=O)c2ccc3c(c2)Cc2ccccc2-3)c1.
What is the InChIKey of (E)-4-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The InChIKey is GVOVKQZAZSZNCT-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H19NO4S/c27-23(17-8-9-22-18(13-17)12-16-4-1-2-7-21(16)22)15-31-20-6-3-5-19(14-20)26-24(28)10-11-25(29)30/h1-11,13-14H,12,15H2,(H,26,28)(H,29,30)/b11-10+.
What are the key properties of (E)-4-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
(E)-4-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid has a molecular weight of 429.50 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 18894841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).