(E)-4-[4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfanylbenzoyl]anilino]-4-oxobut-2-enoic acid

C27H20N2O7S — CID 102267327

IUPAC(E)-4-[4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfanylbenzoyl]anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(Sc2ccc(C(=O)c3ccc(NC(=O)/C=C/C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C27H20N2O7S/c30-23(13-15-25(32)33)28-19-5-1-17(2-6-19)27(36)18-3-9-21(10-4-18)37-22-11-7-20(8-12-22)29-24(31)14-16-26(34)35/h1-16H,(H,28,30)(H,29,31)(H,32,33)(H,34,35)/b15-13+,16-14+
InChIKeyWIESNHQSLVVGIR-WXUKJITCSA-N
MW516.53 g/mol
LogP4.23
Rot. Bonds10

About (E)-4-[4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfanylbenzoyl]anilino]-4-oxobut-2-enoic acid

(E)-4-[4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfanylbenzoyl]anilino]-4-oxobut-2-enoic acid (PubChem CID 102267327) has the molecular formula C27H20N2O7S and a molecular weight of 516.53 g/mol. Its IUPAC name is (E)-4-[4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfanylbenzoyl]anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfanylbenzoyl]anilino]-4-oxobut-2-enoic acid
PubChem CID102267327
Molecular FormulaC27H20N2O7S
Molecular Weight516.53 g/mol
Exact Mass516.10
IUPAC Name(E)-4-[4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfanylbenzoyl]anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(Sc2ccc(C(=O)c3ccc(NC(=O)/C=C/C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C27H20N2O7S/c30-23(13-15-25(32)33)28-19-5-1-17(2-6-19)27(36)18-3-9-21(10-4-18)37-22-11-7-20(8-12-22)29-24(31)14-16-26(34)35/h1-16H,(H,28,30)(H,29,31)(H,32,33)(H,34,35)/b15-13+,16-14+
InChIKeyWIESNHQSLVVGIR-WXUKJITCSA-N
XLogP4.23
TPSA149.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.53
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(4-benzoylanilino)-4-oxobut-2-enoic acid
CID 707781
(E)-4-oxo-4-[4-(trifluoromethylsulfanyl)anilino]but-2-enoic acid
CID 699500
4-(4-methoxycarbonylanilino)-4-oxobut-2-enoic acid
CID 680908
(Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]diselanyl]anilino]-4-oxobut-2-enoic acid
CID 118736424
cobalt;(Z)-4-(4-hydroxyanilino)-4-oxobut-2-enoic acid
CID 67574152
(Z)-4-oxo-4-(4-sulfanylanilino)but-2-enoic acid
CID 70007709
(E)-4-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22784725
(Z)-4-anilino-4-oxobut-2-enoic acid;lanthanum
CID 175590215
4-[4-(N-hydroxy-C-methylcarbonimidoyl)anilino]-4-oxobut-2-enoic acid
CID 4195955
(Z)-4-[4-(carboxymethylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 54609782
(E)-4-[4-(ethylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 17234256
4-[4-(tert-butylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 53407470

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfanylbenzoyl]anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfanylbenzoyl]anilino]-4-oxobut-2-enoic acid (CID 102267327) is (E)-4-[4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfanylbenzoyl]anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfanylbenzoyl]anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfanylbenzoyl]anilino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1ccc(Sc2ccc(C(=O)c3ccc(NC(=O)/C=C/C(=O)O)cc3)cc2)cc1.
What is the InChIKey of (E)-4-[4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfanylbenzoyl]anilino]-4-oxobut-2-enoic acid?
The InChIKey is WIESNHQSLVVGIR-WXUKJITCSA-N. The full InChI is InChI=1S/C27H20N2O7S/c30-23(13-15-25(32)33)28-19-5-1-17(2-6-19)27(36)18-3-9-21(10-4-18)37-22-11-7-20(8-12-22)29-24(31)14-16-26(34)35/h1-16H,(H,28,30)(H,29,31)(H,32,33)(H,34,35)/b15-13+,16-14+.
What are the key properties of (E)-4-[4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfanylbenzoyl]anilino]-4-oxobut-2-enoic acid?
(E)-4-[4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfanylbenzoyl]anilino]-4-oxobut-2-enoic acid has a molecular weight of 516.53 g/mol, XLogP of 4.23, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfanylbenzoyl]anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 102267327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).