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

C22H15Cl2N3O2S2 — CID 3781166

IUPACN-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3,4-dichlorobenzamide
SMILESCOc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H15Cl2N3O2S2/c1-29-18-9-7-13(21-25-16-4-2-3-5-19(16)31-21)11-17(18)26-22(30)27-20(28)12-6-8-14(23)15(24)10-12/h2-11H,1H3,(H2,26,27,28,30)
InChIKeyZYCAZYJDHYOJOS-UHFFFAOYSA-N
MW488.42 g/mol
LogP6.41
Rot. Bonds4

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

N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3,4-dichlorobenzamide (PubChem CID 3781166) has the molecular formula C22H15Cl2N3O2S2 and a molecular weight of 488.42 g/mol. Its IUPAC name is N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3,4-dichlorobenzamide
PubChem CID3781166
Molecular FormulaC22H15Cl2N3O2S2
Molecular Weight488.42 g/mol
Exact Mass487.00
IUPAC NameN-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3,4-dichlorobenzamide
SMILESCOc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H15Cl2N3O2S2/c1-29-18-9-7-13(21-25-16-4-2-3-5-19(16)31-21)11-17(18)26-22(30)27-20(28)12-6-8-14(23)15(24)10-12/h2-11H,1H3,(H2,26,27,28,30)
InChIKeyZYCAZYJDHYOJOS-UHFFFAOYSA-N
XLogP6.41
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.42
LogP ≤ 56.41
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-chloro-4-methylbenzamide
CID 4508674
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-chlorophenyl]-3,4-dimethoxybenzamide
CID 1048170
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-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-butoxybenzamide
CID 4508371
N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-bromo-4-methoxybenzamide
CID 4651005
N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-chloro-4-methoxybenzamide
CID 1139259

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3,4-dichlorobenzamide?
The IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3,4-dichlorobenzamide (CID 3781166) is N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3,4-dichlorobenzamide.
What is the SMILES notation for N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3,4-dichlorobenzamide?
The canonical SMILES for N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3,4-dichlorobenzamide is COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3,4-dichlorobenzamide?
The InChIKey is ZYCAZYJDHYOJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2N3O2S2/c1-29-18-9-7-13(21-25-16-4-2-3-5-19(16)31-21)11-17(18)26-22(30)27-20(28)12-6-8-14(23)15(24)10-12/h2-11H,1H3,(H2,26,27,28,30).
What are the key properties of N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3,4-dichlorobenzamide?
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3,4-dichlorobenzamide has a molecular weight of 488.42 g/mol, XLogP of 6.41, 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]-3,4-dichlorobenzamide is sourced from PubChem (CID 3781166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).