(E)-3-[3-(benzoylcarbamothioylamino)-4-methoxyphenyl]prop-2-enoic acid

C18H16N2O4S — CID 91688642

IUPAC(E)-3-[3-(benzoylcarbamothioylamino)-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1NC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C18H16N2O4S/c1-24-15-9-7-12(8-10-16(21)22)11-14(15)19-18(25)20-17(23)13-5-3-2-4-6-13/h2-11H,1H3,(H,21,22)(H2,19,20,23,25)/b10-8+
InChIKeyCOMJJSHQQQMVFR-CSKARUKUSA-N
MW356.40 g/mol
LogP2.92
Rot. Bonds5

About (E)-3-[3-(benzoylcarbamothioylamino)-4-methoxyphenyl]prop-2-enoic acid

(E)-3-[3-(benzoylcarbamothioylamino)-4-methoxyphenyl]prop-2-enoic acid (PubChem CID 91688642) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is (E)-3-[3-(benzoylcarbamothioylamino)-4-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(benzoylcarbamothioylamino)-4-methoxyphenyl]prop-2-enoic acid
PubChem CID91688642
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name(E)-3-[3-(benzoylcarbamothioylamino)-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1NC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C18H16N2O4S/c1-24-15-9-7-12(8-10-16(21)22)11-14(15)19-18(25)20-17(23)13-5-3-2-4-6-13/h2-11H,1H3,(H,21,22)(H2,19,20,23,25)/b10-8+
InChIKeyCOMJJSHQQQMVFR-CSKARUKUSA-N
XLogP2.92
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-methoxy-3-[(4-methylbenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid
CID 171132355
(E)-3-[4-bromo-3-[(3-methylbenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid
CID 91688633
(E)-3-[4-chloro-3-[(3-methylbenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid
CID 91688629
N-[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235714
N-[(2,4-dimethoxyphenyl)carbamothioyl]benzamide
CID 2920046
3-[4-methoxy-3-(pyrrolidine-1-carbonylamino)phenyl]prop-2-enoic acid
CID 79156536
3-[4-methoxy-3-(3-methylsulfanylpropanoylamino)phenyl]prop-2-enoic acid
CID 77021721
N-[(2,5-dimethoxyphenyl)carbamothioyl]-4-methylbenzamide
CID 817326
3-bromo-4-methoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 1139228
N-[(2,5-diethoxyphenyl)carbamothioyl]benzamide
CID 13003888
3-(3-formyl-4-methoxyphenyl)prop-2-enoic acid
CID 123194218
N-[(2,5-dimethoxyphenyl)carbamothioyl]-4-fluorobenzamide
CID 924135

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(benzoylcarbamothioylamino)-4-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(benzoylcarbamothioylamino)-4-methoxyphenyl]prop-2-enoic acid (CID 91688642) is (E)-3-[3-(benzoylcarbamothioylamino)-4-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(benzoylcarbamothioylamino)-4-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(benzoylcarbamothioylamino)-4-methoxyphenyl]prop-2-enoic acid is COc1ccc(/C=C/C(=O)O)cc1NC(=S)NC(=O)c1ccccc1.
What is the InChIKey of (E)-3-[3-(benzoylcarbamothioylamino)-4-methoxyphenyl]prop-2-enoic acid?
The InChIKey is COMJJSHQQQMVFR-CSKARUKUSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-24-15-9-7-12(8-10-16(21)22)11-14(15)19-18(25)20-17(23)13-5-3-2-4-6-13/h2-11H,1H3,(H,21,22)(H2,19,20,23,25)/b10-8+.
What are the key properties of (E)-3-[3-(benzoylcarbamothioylamino)-4-methoxyphenyl]prop-2-enoic acid?
(E)-3-[3-(benzoylcarbamothioylamino)-4-methoxyphenyl]prop-2-enoic acid has a molecular weight of 356.40 g/mol, XLogP of 2.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(benzoylcarbamothioylamino)-4-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 91688642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).