2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoic acid

C18H15BrN2O4S — CID 6133625

IUPAC2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoic acid
SMILESCOc1ccc(Br)cc1/C=C/C(=O)NC(=S)Nc1ccccc1C(=O)O
InChIInChI=1S/C18H15BrN2O4S/c1-25-15-8-7-12(19)10-11(15)6-9-16(22)21-18(26)20-14-5-3-2-4-13(14)17(23)24/h2-10H,1H3,(H,23,24)(H2,20,21,22,26)/b9-6+
InChIKeyCAUUZYBQQVLAMA-RMKNXTFCSA-N
MW435.30 g/mol
LogP3.68
Rot. Bonds5

About 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoic acid

2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoic acid (PubChem CID 6133625) has the molecular formula C18H15BrN2O4S and a molecular weight of 435.30 g/mol. Its IUPAC name is 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoic acid
PubChem CID6133625
Molecular FormulaC18H15BrN2O4S
Molecular Weight435.30 g/mol
Exact Mass433.99
IUPAC Name2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoic acid
SMILESCOc1ccc(Br)cc1/C=C/C(=O)NC(=S)Nc1ccccc1C(=O)O
InChIInChI=1S/C18H15BrN2O4S/c1-25-15-8-7-12(19)10-11(15)6-9-16(22)21-18(26)20-14-5-3-2-4-13(14)17(23)24/h2-10H,1H3,(H,23,24)(H2,20,21,22,26)/b9-6+
InChIKeyCAUUZYBQQVLAMA-RMKNXTFCSA-N
XLogP3.68
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.30
LogP ≤ 53.68
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-(5-bromo-2-methoxyphenyl)-N-phenylprop-2-enamide
CID 4989613
N-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylcarbamothioylamino]phenyl]-2-methylpropanamide
CID 1297141
2-[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]benzoic acid
CID 4772753
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoic acid
CID 6210684
(E)-3-(5-bromo-2-methoxyphenyl)-N-(2-ethoxyphenyl)prop-2-enamide
CID 7935033
2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]-N-propan-2-ylbenzamide
CID 4945609
2-[3-(2,4-dichlorophenyl)prop-2-enoylcarbamothioylamino]benzoic acid
CID 4508044
N'-[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-2-chlorobenzohydrazide
CID 9339315
N-[(2,5-dimethoxyphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3457464
N-[3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-4-chlorophenyl]butanamide
CID 6134723
3-(5-bromo-2-ethoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 4099886
methyl 2-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 93095175

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoic acid?
The IUPAC name of 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoic acid (CID 6133625) is 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoic acid.
What is the SMILES notation for 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoic acid?
The canonical SMILES for 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoic acid is COc1ccc(Br)cc1/C=C/C(=O)NC(=S)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoic acid?
The InChIKey is CAUUZYBQQVLAMA-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H15BrN2O4S/c1-25-15-8-7-12(19)10-11(15)6-9-16(22)21-18(26)20-14-5-3-2-4-13(14)17(23)24/h2-10H,1H3,(H,23,24)(H2,20,21,22,26)/b9-6+.
What are the key properties of 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoic acid?
2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoic acid has a molecular weight of 435.30 g/mol, XLogP of 3.68, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoic acid is sourced from PubChem (CID 6133625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).