N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide

C16H12ClN3O2S2 — CID 3332338

IUPACN-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
SMILESCOc1cc2sc(NC(=S)NC(=O)c3ccccc3)nc2cc1Cl
InChIInChI=1S/C16H12ClN3O2S2/c1-22-12-8-13-11(7-10(12)17)18-16(24-13)20-15(23)19-14(21)9-5-3-2-4-6-9/h2-8H,1H3,(H2,18,19,20,21,23)
InChIKeyNRQIGIDCWAMLBQ-UHFFFAOYSA-N
MW377.88 g/mol
LogP4.09
Rot. Bonds3

About N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide

N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide (PubChem CID 3332338) has the molecular formula C16H12ClN3O2S2 and a molecular weight of 377.88 g/mol. Its IUPAC name is N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
PubChem CID3332338
Molecular FormulaC16H12ClN3O2S2
Molecular Weight377.88 g/mol
Exact Mass377.01
IUPAC NameN-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
SMILESCOc1cc2sc(NC(=S)NC(=O)c3ccccc3)nc2cc1Cl
InChIInChI=1S/C16H12ClN3O2S2/c1-22-12-8-13-11(7-10(12)17)18-16(24-13)20-15(23)19-14(21)9-5-3-2-4-6-9/h2-8H,1H3,(H2,18,19,20,21,23)
InChIKeyNRQIGIDCWAMLBQ-UHFFFAOYSA-N
XLogP4.09
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.88
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide 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-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-fluorobenzamide
CID 3909142
N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 17313422
N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxybenzamide
CID 3340646
N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-chloro-4-methoxybenzamide
CID 1139259
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 17100996
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-phenylmethoxybenzamide
CID 39380341
N-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 46192848
N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 5188000
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 952889
N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-phenylbenzamide
CID 2905350
N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 953877
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3161344

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The IUPAC name of N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide (CID 3332338) is N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide.
What is the SMILES notation for N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The canonical SMILES for N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide is COc1cc2sc(NC(=S)NC(=O)c3ccccc3)nc2cc1Cl.
What is the InChIKey of N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The InChIKey is NRQIGIDCWAMLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2S2/c1-22-12-8-13-11(7-10(12)17)18-16(24-13)20-15(23)19-14(21)9-5-3-2-4-6-9/h2-8H,1H3,(H2,18,19,20,21,23).
What are the key properties of N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide has a molecular weight of 377.88 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide is sourced from PubChem (CID 3332338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).