3-bromo-N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxybenzamide

C17H13BrClN3O2S2 — CID 4272788

IUPAC3-bromo-N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2nc3c(Cl)cccc3s2)cc1Br
InChIInChI=1S/C17H13BrClN3O2S2/c1-2-24-12-7-6-9(8-10(12)18)15(23)21-16(25)22-17-20-14-11(19)4-3-5-13(14)26-17/h3-8H,2H2,1H3,(H2,20,21,22,23,25)
InChIKeyLEELBCWFAADABB-UHFFFAOYSA-N
MW470.80 g/mol
LogP5.24
Rot. Bonds4

About 3-bromo-N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxybenzamide

3-bromo-N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxybenzamide (PubChem CID 4272788) has the molecular formula C17H13BrClN3O2S2 and a molecular weight of 470.80 g/mol. Its IUPAC name is 3-bromo-N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxybenzamide
PubChem CID4272788
Molecular FormulaC17H13BrClN3O2S2
Molecular Weight470.80 g/mol
Exact Mass468.93
IUPAC Name3-bromo-N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2nc3c(Cl)cccc3s2)cc1Br
InChIInChI=1S/C17H13BrClN3O2S2/c1-2-24-12-7-6-9(8-10(12)18)15(23)21-16(25)22-17-20-14-11(19)4-3-5-13(14)26-17/h3-8H,2H2,1H3,(H2,20,21,22,23,25)
InChIKeyLEELBCWFAADABB-UHFFFAOYSA-N
XLogP5.24
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.80
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-bromo-N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-4-ethoxy-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 1048280
N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethylbenzamide
CID 3960818
3-chloro-N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 4642924
N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 953877
N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,6-dimethoxybenzamide
CID 3913535
3-bromo-4-ethoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 2282968
3-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 1338797
N-[(3-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 1338716
3-chloro-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methoxybenzamide
CID 3903778
3-bromo-N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-4-ethoxybenzamide
CID 4509618
3-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid
CID 1303806
3-bromo-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-ethoxybenzamide
CID 3546622

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxybenzamide?
The IUPAC name of 3-bromo-N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxybenzamide (CID 4272788) is 3-bromo-N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxybenzamide.
What is the SMILES notation for 3-bromo-N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxybenzamide?
The canonical SMILES for 3-bromo-N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxybenzamide is CCOc1ccc(C(=O)NC(=S)Nc2nc3c(Cl)cccc3s2)cc1Br.
What is the InChIKey of 3-bromo-N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxybenzamide?
The InChIKey is LEELBCWFAADABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClN3O2S2/c1-2-24-12-7-6-9(8-10(12)18)15(23)21-16(25)22-17-20-14-11(19)4-3-5-13(14)26-17/h3-8H,2H2,1H3,(H2,20,21,22,23,25).
What are the key properties of 3-bromo-N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxybenzamide?
3-bromo-N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxybenzamide has a molecular weight of 470.80 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxybenzamide is sourced from PubChem (CID 4272788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).