N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-chloro-4-methoxybenzamide

C23H18ClN3O2S2 — CID 2281999

IUPACN-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-chloro-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2C)cc1Cl
InChIInChI=1S/C23H18ClN3O2S2/c1-13-7-8-15(22-25-17-5-3-4-6-20(17)31-22)12-18(13)26-23(30)27-21(28)14-9-10-19(29-2)16(24)11-14/h3-12H,1-2H3,(H2,26,27,28,30)
InChIKeyYFCRNXLXPRZUFN-UHFFFAOYSA-N
MW468.00 g/mol
LogP6.06
Rot. Bonds4

About N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-chloro-4-methoxybenzamide

N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-chloro-4-methoxybenzamide (PubChem CID 2281999) has the molecular formula C23H18ClN3O2S2 and a molecular weight of 468.00 g/mol. Its IUPAC name is N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-chloro-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-chloro-4-methoxybenzamide
PubChem CID2281999
Molecular FormulaC23H18ClN3O2S2
Molecular Weight468.00 g/mol
Exact Mass467.05
IUPAC NameN-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-chloro-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2C)cc1Cl
InChIInChI=1S/C23H18ClN3O2S2/c1-13-7-8-15(22-25-17-5-3-4-6-20(17)31-22)12-18(13)26-23(30)27-21(28)14-9-10-19(29-2)16(24)11-14/h3-12H,1-2H3,(H2,26,27,28,30)
InChIKeyYFCRNXLXPRZUFN-UHFFFAOYSA-N
XLogP6.06
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.00
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-chloro-4-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-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-chloro-4-methylbenzamide
CID 4508674
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3,4-dichlorobenzamide
CID 3781166
N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 22779536
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 17274677
N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-chloro-4-methoxybenzamide
CID 1139259
N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 22782740
N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]pyridine-3-carboxamide
CID 1207600
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-methoxy-3-(trifluoromethyl)benzamide
CID 157041383
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-chloro-2-methoxybenzamide
CID 2276469
N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,4-dimethoxybenzamide
CID 1048170
N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 4227017
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 4508360

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-chloro-4-methoxybenzamide?
The IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-chloro-4-methoxybenzamide (CID 2281999) is N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-chloro-4-methoxybenzamide.
What is the SMILES notation for N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-chloro-4-methoxybenzamide?
The canonical SMILES for N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-chloro-4-methoxybenzamide is COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2C)cc1Cl.
What is the InChIKey of N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-chloro-4-methoxybenzamide?
The InChIKey is YFCRNXLXPRZUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O2S2/c1-13-7-8-15(22-25-17-5-3-4-6-20(17)31-22)12-18(13)26-23(30)27-21(28)14-9-10-19(29-2)16(24)11-14/h3-12H,1-2H3,(H2,26,27,28,30).
What are the key properties of N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-chloro-4-methoxybenzamide?
N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-chloro-4-methoxybenzamide has a molecular weight of 468.00 g/mol, XLogP of 6.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-chloro-4-methoxybenzamide is sourced from PubChem (CID 2281999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).