5-[[2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid

C37H29N3O6S — CID 21383703

IUPAC5-[[2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
SMILESO=C(Nc1ccc(SC(C(=O)Nc2ccc(O)c(C(=O)O)c2)c2ccccc2)cc1)/C(=C/c1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C37H29N3O6S/c41-32-21-18-28(23-30(32)37(45)46)39-36(44)33(25-12-6-2-7-13-25)47-29-19-16-27(17-20-29)38-35(43)31(22-24-10-4-1-5-11-24)40-34(42)26-14-8-3-9-15-26/h1-23,33,41H,(H,38,43)(H,39,44)(H,40,42)(H,45,46)/b31-22-
InChIKeyDJUQUJPDUVBEAN-VAMRJTSQSA-N
MW643.72 g/mol
LogP6.97
Rot. Bonds11

About 5-[[2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid

5-[[2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid (PubChem CID 21383703) has the molecular formula C37H29N3O6S and a molecular weight of 643.72 g/mol. Its IUPAC name is 5-[[2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
PubChem CID21383703
Molecular FormulaC37H29N3O6S
Molecular Weight643.72 g/mol
Exact Mass643.18
IUPAC Name5-[[2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
SMILESO=C(Nc1ccc(SC(C(=O)Nc2ccc(O)c(C(=O)O)c2)c2ccccc2)cc1)/C(=C/c1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C37H29N3O6S/c41-32-21-18-28(23-30(32)37(45)46)39-36(44)33(25-12-6-2-7-13-25)47-29-19-16-27(17-20-29)38-35(43)31(22-24-10-4-1-5-11-24)40-34(42)26-14-8-3-9-15-26/h1-23,33,41H,(H,38,43)(H,39,44)(H,40,42)(H,45,46)/b31-22-
InChIKeyDJUQUJPDUVBEAN-VAMRJTSQSA-N
XLogP6.97
TPSA144.83 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.72
LogP ≤ 56.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-[4-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
CID 22187031
5-[[2-[4-[[(Z)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
CID 21384123
5-[[2-[4-[[(Z)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
CID 22188501
5-[[2-[4-[[(Z)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
CID 21384963
5-[[2-[4-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid
CID 21384530
5-[[2-[4-[[(Z)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
CID 22187241
N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide
CID 21383697
N-[(Z)-3-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 21383645
N-[(Z)-3-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22191168
5-[[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
CID 19311638
N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19714969
5-[[2-[4-[[(Z)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid
CID 22189748

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid (CID 21383703) is 5-[[2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid is O=C(Nc1ccc(SC(C(=O)Nc2ccc(O)c(C(=O)O)c2)c2ccccc2)cc1)/C(=C/c1ccccc1)NC(=O)c1ccccc1.
What is the InChIKey of 5-[[2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid?
The InChIKey is DJUQUJPDUVBEAN-VAMRJTSQSA-N. The full InChI is InChI=1S/C37H29N3O6S/c41-32-21-18-28(23-30(32)37(45)46)39-36(44)33(25-12-6-2-7-13-25)47-29-19-16-27(17-20-29)38-35(43)31(22-24-10-4-1-5-11-24)40-34(42)26-14-8-3-9-15-26/h1-23,33,41H,(H,38,43)(H,39,44)(H,40,42)(H,45,46)/b31-22-.
What are the key properties of 5-[[2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid?
5-[[2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid has a molecular weight of 643.72 g/mol, XLogP of 6.97, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 21383703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).