N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxybenzamide

C22H16BrN3O2S2 — CID 4503334

IUPACN-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxybenzamide
SMILESCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C22H16BrN3O2S2/c1-28-18-11-10-13(23)12-15(18)20(27)26-22(29)25-16-7-3-2-6-14(16)21-24-17-8-4-5-9-19(17)30-21/h2-12H,1H3,(H2,25,26,27,29)
InChIKeyBGNKLWCEXFKLCS-UHFFFAOYSA-N
MW498.43 g/mol
LogP5.86
Rot. Bonds4

About N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxybenzamide

N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxybenzamide (PubChem CID 4503334) has the molecular formula C22H16BrN3O2S2 and a molecular weight of 498.43 g/mol. Its IUPAC name is N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxybenzamide
PubChem CID4503334
Molecular FormulaC22H16BrN3O2S2
Molecular Weight498.43 g/mol
Exact Mass496.99
IUPAC NameN-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxybenzamide
SMILESCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C22H16BrN3O2S2/c1-28-18-11-10-13(23)12-15(18)20(27)26-22(29)25-16-7-3-2-6-14(16)21-24-17-8-4-5-9-19(17)30-21/h2-12H,1H3,(H2,25,26,27,29)
InChIKeyBGNKLWCEXFKLCS-UHFFFAOYSA-N
XLogP5.86
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.43
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxybenzamide 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

N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 2214190
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-2,6-dimethoxybenzamide
CID 3991064
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 3298136
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide
CID 3907645
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide
CID 4311493
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-2-chlorobenzamide
CID 4684584
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 2235183
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]naphthalene-1-carboxamide
CID 4302130
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-bromobenzamide
CID 4508519
5-bromo-N-[(2-bromophenyl)carbamothioyl]-2-methoxybenzamide
CID 17094507
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3-methylbenzamide
CID 4012080
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3-chloro-4-ethoxybenzamide
CID 3290495

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxybenzamide?
The IUPAC name of N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxybenzamide (CID 4503334) is N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxybenzamide.
What is the SMILES notation for N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxybenzamide?
The canonical SMILES for N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxybenzamide is COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1-c1nc2ccccc2s1.
What is the InChIKey of N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxybenzamide?
The InChIKey is BGNKLWCEXFKLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN3O2S2/c1-28-18-11-10-13(23)12-15(18)20(27)26-22(29)25-16-7-3-2-6-14(16)21-24-17-8-4-5-9-19(17)30-21/h2-12H,1H3,(H2,25,26,27,29).
What are the key properties of N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxybenzamide?
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxybenzamide has a molecular weight of 498.43 g/mol, XLogP of 5.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxybenzamide is sourced from PubChem (CID 4503334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).