2-[4-[C-[(E)-1-(4-methoxyphenyl)prop-1-enyl]sulfanylcarbonimidoyl]phenyl]sulfanyl-2-methylpropanoic acid

C21H23NO3S2 — CID 142239140

IUPAC2-[4-[C-[(E)-1-(4-methoxyphenyl)prop-1-enyl]sulfanylcarbonimidoyl]phenyl]sulfanyl-2-methylpropanoic acid
SMILES[H]/N=C(\S/C(=C/C)c1ccc(OC)cc1)c1ccc(SC(C)(C)C(=O)O)cc1
InChIInChI=1S/C21H23NO3S2/c1-5-18(14-6-10-16(25-4)11-7-14)26-19(22)15-8-12-17(13-9-15)27-21(2,3)20(23)24/h5-13,22H,1-4H3,(H,23,24)/b18-5+,22-19-
InChIKeyXNEGOZDYQAZASV-CGPMBWNSSA-N
MW401.55 g/mol
LogP5.77
Rot. Bonds7

About 2-[4-[C-[(E)-1-(4-methoxyphenyl)prop-1-enyl]sulfanylcarbonimidoyl]phenyl]sulfanyl-2-methylpropanoic acid

2-[4-[C-[(E)-1-(4-methoxyphenyl)prop-1-enyl]sulfanylcarbonimidoyl]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 142239140) has the molecular formula C21H23NO3S2 and a molecular weight of 401.55 g/mol. Its IUPAC name is 2-[4-[C-[(E)-1-(4-methoxyphenyl)prop-1-enyl]sulfanylcarbonimidoyl]phenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[C-[(E)-1-(4-methoxyphenyl)prop-1-enyl]sulfanylcarbonimidoyl]phenyl]sulfanyl-2-methylpropanoic acid
PubChem CID142239140
Molecular FormulaC21H23NO3S2
Molecular Weight401.55 g/mol
Exact Mass401.11
IUPAC Name2-[4-[C-[(E)-1-(4-methoxyphenyl)prop-1-enyl]sulfanylcarbonimidoyl]phenyl]sulfanyl-2-methylpropanoic acid
SMILES[H]/N=C(\S/C(=C/C)c1ccc(OC)cc1)c1ccc(SC(C)(C)C(=O)O)cc1
InChIInChI=1S/C21H23NO3S2/c1-5-18(14-6-10-16(25-4)11-7-14)26-19(22)15-8-12-17(13-9-15)27-21(2,3)20(23)24/h5-13,22H,1-4H3,(H,23,24)/b18-5+,22-19-
InChIKeyXNEGOZDYQAZASV-CGPMBWNSSA-N
XLogP5.77
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-formyl-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
CID 142239313
2,2-dimethyl-1-(4-methylsulfanylphenyl)propan-1-one;1-(4-methoxyphenyl)-2,2-dimethylpropan-1-one
CID 159934991
4-methoxybenzoic acid;silver
CID 140722019
4-methoxybenzoic acid;hydrobromide
CID 172731707
(4-methoxyphenyl)-phenylmethanimine
CID 10856767
dipotassium;hydride;bis(4-methoxybenzoic acid)
CID 174966715
1-(4-methoxyphenyl)-4,4-dimethyl-3-sulfanylpent-2-en-1-one
CID 173499199
(Z)-3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpent-3-enoic acid
CID 21354869
(2S,3S)-2,3-dihydroxy-2,3-bis(4-methoxybenzoyl)butanedioic acid
CID 66875563
3-(4-methoxyphenyl)sulfanyl-3-methylbutanoyl chloride
CID 22323720
1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene;terephthalic acid
CID 22421309
3-iodo-4-(4-methoxyphenyl)sulfanylbenzoic acid
CID 91878620

Frequently Asked Questions

What is the IUPAC name of 2-[4-[C-[(E)-1-(4-methoxyphenyl)prop-1-enyl]sulfanylcarbonimidoyl]phenyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-[C-[(E)-1-(4-methoxyphenyl)prop-1-enyl]sulfanylcarbonimidoyl]phenyl]sulfanyl-2-methylpropanoic acid (CID 142239140) is 2-[4-[C-[(E)-1-(4-methoxyphenyl)prop-1-enyl]sulfanylcarbonimidoyl]phenyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[C-[(E)-1-(4-methoxyphenyl)prop-1-enyl]sulfanylcarbonimidoyl]phenyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[C-[(E)-1-(4-methoxyphenyl)prop-1-enyl]sulfanylcarbonimidoyl]phenyl]sulfanyl-2-methylpropanoic acid is [H]/N=C(\S/C(=C/C)c1ccc(OC)cc1)c1ccc(SC(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-[C-[(E)-1-(4-methoxyphenyl)prop-1-enyl]sulfanylcarbonimidoyl]phenyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is XNEGOZDYQAZASV-CGPMBWNSSA-N. The full InChI is InChI=1S/C21H23NO3S2/c1-5-18(14-6-10-16(25-4)11-7-14)26-19(22)15-8-12-17(13-9-15)27-21(2,3)20(23)24/h5-13,22H,1-4H3,(H,23,24)/b18-5+,22-19-.
What are the key properties of 2-[4-[C-[(E)-1-(4-methoxyphenyl)prop-1-enyl]sulfanylcarbonimidoyl]phenyl]sulfanyl-2-methylpropanoic acid?
2-[4-[C-[(E)-1-(4-methoxyphenyl)prop-1-enyl]sulfanylcarbonimidoyl]phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 401.55 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[C-[(E)-1-(4-methoxyphenyl)prop-1-enyl]sulfanylcarbonimidoyl]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 142239140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).