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

C23H18ClN3O2S2 — CID 4508674

IUPACN-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-chloro-4-methylbenzamide
SMILESCOc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C23H18ClN3O2S2/c1-13-7-8-14(11-16(13)24)21(28)27-23(30)26-18-12-15(9-10-19(18)29-2)22-25-17-5-3-4-6-20(17)31-22/h3-12H,1-2H3,(H2,26,27,28,30)
InChIKeyZZNDQLHUNKVGDT-UHFFFAOYSA-N
MW468.00 g/mol
LogP6.06
Rot. Bonds4

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

N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-chloro-4-methylbenzamide (PubChem CID 4508674) 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-methoxyphenyl]carbamothioyl]-3-chloro-4-methylbenzamide.

Molecular Properties

Compound NameN-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-chloro-4-methylbenzamide
PubChem CID4508674
Molecular FormulaC23H18ClN3O2S2
Molecular Weight468.00 g/mol
Exact Mass467.05
IUPAC NameN-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-chloro-4-methylbenzamide
SMILESCOc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C23H18ClN3O2S2/c1-13-7-8-14(11-16(13)24)21(28)27-23(30)26-18-12-15(9-10-19(18)29-2)22-25-17-5-3-4-6-20(17)31-22/h3-12H,1-2H3,(H2,26,27,28,30)
InChIKeyZZNDQLHUNKVGDT-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'}

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Related Compounds

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-chloro-4-methoxybenzamide
CID 2281999
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 17274677
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 4508360
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]-3,5-dimethylbenzamide
CID 22779536
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-methylpropanamide
CID 3744571
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-bromobenzamide
CID 4508519
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 17316068
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-chloro-4-methylbenzamide
CID 17132014
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-butoxybenzamide
CID 4508371
N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,4-dimethoxybenzamide
CID 1048170

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-chloro-4-methylbenzamide?
The IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-chloro-4-methylbenzamide (CID 4508674) is N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-chloro-4-methylbenzamide.
What is the SMILES notation for N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-chloro-4-methylbenzamide?
The canonical SMILES for N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-chloro-4-methylbenzamide is COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1ccc(C)c(Cl)c1.
What is the InChIKey of N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-chloro-4-methylbenzamide?
The InChIKey is ZZNDQLHUNKVGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O2S2/c1-13-7-8-14(11-16(13)24)21(28)27-23(30)26-18-12-15(9-10-19(18)29-2)22-25-17-5-3-4-6-20(17)31-22/h3-12H,1-2H3,(H2,26,27,28,30).
What are the key properties of N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-chloro-4-methylbenzamide?
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-chloro-4-methylbenzamide 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-methoxyphenyl]carbamothioyl]-3-chloro-4-methylbenzamide is sourced from PubChem (CID 4508674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).