(Z)-2-methyl-4-oxo-4-[4-[(2R)-1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid

C20H16F4N2O4S — CID 93267076

IUPAC(Z)-2-methyl-4-oxo-4-[4-[(2R)-1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid
SMILESC/C(=C/C(=O)Nc1ccc(S[C@H](C)C(=O)Nc2c(F)c(F)cc(F)c2F)cc1)C(=O)O
InChIInChI=1S/C20H16F4N2O4S/c1-9(20(29)30)7-15(27)25-11-3-5-12(6-4-11)31-10(2)19(28)26-18-16(23)13(21)8-14(22)17(18)24/h3-8,10H,1-2H3,(H,25,27)(H,26,28)(H,29,30)/b9-7-/t10-/m1/s1
InChIKeyCZHSKVQRQQFMDP-UJICNMFASA-N
MW456.42 g/mol
LogP4.33
Rot. Bonds7

About (Z)-2-methyl-4-oxo-4-[4-[(2R)-1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid

(Z)-2-methyl-4-oxo-4-[4-[(2R)-1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid (PubChem CID 93267076) has the molecular formula C20H16F4N2O4S and a molecular weight of 456.42 g/mol. Its IUPAC name is (Z)-2-methyl-4-oxo-4-[4-[(2R)-1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-methyl-4-oxo-4-[4-[(2R)-1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid
PubChem CID93267076
Molecular FormulaC20H16F4N2O4S
Molecular Weight456.42 g/mol
Exact Mass456.08
IUPAC Name(Z)-2-methyl-4-oxo-4-[4-[(2R)-1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid
SMILESC/C(=C/C(=O)Nc1ccc(S[C@H](C)C(=O)Nc2c(F)c(F)cc(F)c2F)cc1)C(=O)O
InChIInChI=1S/C20H16F4N2O4S/c1-9(20(29)30)7-15(27)25-11-3-5-12(6-4-11)31-10(2)19(28)26-18-16(23)13(21)8-14(22)17(18)24/h3-8,10H,1-2H3,(H,25,27)(H,26,28)(H,29,30)/b9-7-/t10-/m1/s1
InChIKeyCZHSKVQRQQFMDP-UJICNMFASA-N
XLogP4.33
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-methyl-4-oxo-4-[4-[(2R)-1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(Z)-4-[4-[(2R)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid
CID 93267089
(Z)-4-[4-[(2S)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid
CID 93267090
(E)-4-[4-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid
CID 124658145
(Z)-2-methyl-4-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 93136982
(Z)-2-methyl-4-[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 19059445
(Z)-2-methyl-4-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 19059410
2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(2,3,5,6-tetrafluorophenyl)propanamide
CID 23098353
(Z)-2-methyl-4-oxo-4-[4-[(2R)-1-oxo-1-(quinolin-3-ylamino)propan-2-yl]sulfanylanilino]but-2-enoic acid
CID 93267079
(E)-4-oxo-4-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid
CID 18896756
3-methoxy-N-[4-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylphenyl]benzamide
CID 23097634
2-(4-acetamidophenyl)sulfanyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
CID 22783012
N-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-[4-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22186676

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-4-oxo-4-[4-[(2R)-1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid?
The IUPAC name of (Z)-2-methyl-4-oxo-4-[4-[(2R)-1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid (CID 93267076) is (Z)-2-methyl-4-oxo-4-[4-[(2R)-1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid.
What is the SMILES notation for (Z)-2-methyl-4-oxo-4-[4-[(2R)-1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid?
The canonical SMILES for (Z)-2-methyl-4-oxo-4-[4-[(2R)-1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid is C/C(=C/C(=O)Nc1ccc(S[C@H](C)C(=O)Nc2c(F)c(F)cc(F)c2F)cc1)C(=O)O.
What is the InChIKey of (Z)-2-methyl-4-oxo-4-[4-[(2R)-1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid?
The InChIKey is CZHSKVQRQQFMDP-UJICNMFASA-N. The full InChI is InChI=1S/C20H16F4N2O4S/c1-9(20(29)30)7-15(27)25-11-3-5-12(6-4-11)31-10(2)19(28)26-18-16(23)13(21)8-14(22)17(18)24/h3-8,10H,1-2H3,(H,25,27)(H,26,28)(H,29,30)/b9-7-/t10-/m1/s1.
What are the key properties of (Z)-2-methyl-4-oxo-4-[4-[(2R)-1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid?
(Z)-2-methyl-4-oxo-4-[4-[(2R)-1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid has a molecular weight of 456.42 g/mol, XLogP of 4.33, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-4-oxo-4-[4-[(2R)-1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid is sourced from PubChem (CID 93267076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).