N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide

C23H19N3O2S2 — CID 2235183

IUPACN-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
SMILESCOc1c(C)cccc1C(=O)NC(=S)Nc1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C23H19N3O2S2/c1-14-8-7-10-16(20(14)28-2)21(27)26-23(29)25-17-11-4-3-9-15(17)22-24-18-12-5-6-13-19(18)30-22/h3-13H,1-2H3,(H2,25,26,27,29)
InChIKeyTUHNNZWRWOPEGV-UHFFFAOYSA-N
MW433.56 g/mol
LogP5.41
Rot. Bonds4

About N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide

N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide (PubChem CID 2235183) has the molecular formula C23H19N3O2S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide.

Molecular Properties

Compound NameN-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
PubChem CID2235183
Molecular FormulaC23H19N3O2S2
Molecular Weight433.56 g/mol
Exact Mass433.09
IUPAC NameN-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
SMILESCOc1c(C)cccc1C(=O)NC(=S)Nc1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C23H19N3O2S2/c1-14-8-7-10-16(20(14)28-2)21(27)26-23(29)25-17-11-4-3-9-15(17)22-24-18-12-5-6-13-19(18)30-22/h3-13H,1-2H3,(H2,25,26,27,29)
InChIKeyTUHNNZWRWOPEGV-UHFFFAOYSA-N
XLogP5.41
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.56
LogP ≤ 55.41
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]-2-methoxy-3-methylbenzamide 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]-5-bromo-2-methoxy-3-methylbenzamide
CID 3907645
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 2214190
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-iodophenyl]carbamothioyl]-2-methylbenzamide
CID 3897412
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]naphthalene-1-carboxamide
CID 4302130
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 2235201
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide
CID 953197
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-fluoro-3-methoxypyridine-4-carboxamide
CID 167844091
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 4508360
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-2,6-dimethoxybenzamide
CID 3991064
N-[(2-iodophenyl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 1259324

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide?
The IUPAC name of N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide (CID 2235183) is N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide.
What is the SMILES notation for N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide?
The canonical SMILES for N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide is COc1c(C)cccc1C(=O)NC(=S)Nc1ccccc1-c1nc2ccccc2s1.
What is the InChIKey of N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide?
The InChIKey is TUHNNZWRWOPEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S2/c1-14-8-7-10-16(20(14)28-2)21(27)26-23(29)25-17-11-4-3-9-15(17)22-24-18-12-5-6-13-19(18)30-22/h3-13H,1-2H3,(H2,25,26,27,29).
What are the key properties of N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide?
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide has a molecular weight of 433.56 g/mol, XLogP of 5.41, 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]-2-methoxy-3-methylbenzamide is sourced from PubChem (CID 2235183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).