N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-2-chlorobenzamide

C21H13BrClN3OS2 — CID 4684584

IUPACN-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-2-chlorobenzamide
SMILESO=C(NC(=S)Nc1ccc(Br)cc1-c1nc2ccccc2s1)c1ccccc1Cl
InChIInChI=1S/C21H13BrClN3OS2/c22-12-9-10-16(14(11-12)20-24-17-7-3-4-8-18(17)29-20)25-21(28)26-19(27)13-5-1-2-6-15(13)23/h1-11H,(H2,25,26,27,28)
InChIKeyKPFKGOUWIHWNNC-UHFFFAOYSA-N
MW502.85 g/mol
LogP6.51
Rot. Bonds3

About N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-2-chlorobenzamide

N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-2-chlorobenzamide (PubChem CID 4684584) has the molecular formula C21H13BrClN3OS2 and a molecular weight of 502.85 g/mol. Its IUPAC name is N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-2-chlorobenzamide
PubChem CID4684584
Molecular FormulaC21H13BrClN3OS2
Molecular Weight502.85 g/mol
Exact Mass500.94
IUPAC NameN-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-2-chlorobenzamide
SMILESO=C(NC(=S)Nc1ccc(Br)cc1-c1nc2ccccc2s1)c1ccccc1Cl
InChIInChI=1S/C21H13BrClN3OS2/c22-12-9-10-16(14(11-12)20-24-17-7-3-4-8-18(17)29-20)25-21(28)26-19(27)13-5-1-2-6-15(13)23/h1-11H,(H2,25,26,27,28)
InChIKeyKPFKGOUWIHWNNC-UHFFFAOYSA-N
XLogP6.51
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.85
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-2-chlorobenzamide 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)-4-bromophenyl]carbamothioyl]naphthalene-1-carboxamide
CID 4302130
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]-2,6-dimethoxybenzamide
CID 3991064
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxybenzamide
CID 4503334
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3-methylbenzamide
CID 4012080
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 4296937
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3-chloro-4-ethoxybenzamide
CID 3290495
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 3298136
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-chlorobenzamide
CID 2268428
N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-2-methylbenzamide
CID 3897412
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 2214190
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-4-propoxybenzamide
CID 3379093

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-2-chlorobenzamide?
The IUPAC name of N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-2-chlorobenzamide (CID 4684584) is N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-2-chlorobenzamide.
What is the SMILES notation for N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-2-chlorobenzamide?
The canonical SMILES for N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-2-chlorobenzamide is O=C(NC(=S)Nc1ccc(Br)cc1-c1nc2ccccc2s1)c1ccccc1Cl.
What is the InChIKey of N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-2-chlorobenzamide?
The InChIKey is KPFKGOUWIHWNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrClN3OS2/c22-12-9-10-16(14(11-12)20-24-17-7-3-4-8-18(17)29-20)25-21(28)26-19(27)13-5-1-2-6-15(13)23/h1-11H,(H2,25,26,27,28).
What are the key properties of N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-2-chlorobenzamide?
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-2-chlorobenzamide has a molecular weight of 502.85 g/mol, XLogP of 6.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-2-chlorobenzamide is sourced from PubChem (CID 4684584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).