N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(2,3-dimethylphenoxy)acetamide

C25H23N3O2S2 — CID 4288723

IUPACN-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(2,3-dimethylphenoxy)acetamide
SMILESCc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)COc1cccc(C)c1C
InChIInChI=1S/C25H23N3O2S2/c1-15-7-6-9-21(17(15)3)30-14-23(29)28-25(31)27-20-13-18(12-11-16(20)2)24-26-19-8-4-5-10-22(19)32-24/h4-13H,14H2,1-3H3,(H2,27,28,29,31)
InChIKeyKWXXIAQWNMDYAA-UHFFFAOYSA-N
MW461.61 g/mol
LogP5.78
Rot. Bonds5

About N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(2,3-dimethylphenoxy)acetamide

N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(2,3-dimethylphenoxy)acetamide (PubChem CID 4288723) has the molecular formula C25H23N3O2S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(2,3-dimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(2,3-dimethylphenoxy)acetamide
PubChem CID4288723
Molecular FormulaC25H23N3O2S2
Molecular Weight461.61 g/mol
Exact Mass461.12
IUPAC NameN-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(2,3-dimethylphenoxy)acetamide
SMILESCc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)COc1cccc(C)c1C
InChIInChI=1S/C25H23N3O2S2/c1-15-7-6-9-21(17(15)3)30-14-23(29)28-25(31)27-20-13-18(12-11-16(20)2)24-26-19-8-4-5-10-22(19)32-24/h4-13H,14H2,1-3H3,(H2,27,28,29,31)
InChIKeyKWXXIAQWNMDYAA-UHFFFAOYSA-N
XLogP5.78
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(2,3-dimethylphenoxy)acetamide?
The IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(2,3-dimethylphenoxy)acetamide (CID 4288723) is N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(2,3-dimethylphenoxy)acetamide.
What is the SMILES notation for N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(2,3-dimethylphenoxy)acetamide?
The canonical SMILES for N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(2,3-dimethylphenoxy)acetamide is Cc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)COc1cccc(C)c1C.
What is the InChIKey of N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(2,3-dimethylphenoxy)acetamide?
The InChIKey is KWXXIAQWNMDYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S2/c1-15-7-6-9-21(17(15)3)30-14-23(29)28-25(31)27-20-13-18(12-11-16(20)2)24-26-19-8-4-5-10-22(19)32-24/h4-13H,14H2,1-3H3,(H2,27,28,29,31).
What are the key properties of N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(2,3-dimethylphenoxy)acetamide?
N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(2,3-dimethylphenoxy)acetamide has a molecular weight of 461.61 g/mol, XLogP of 5.78, 5 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]-2-(2,3-dimethylphenoxy)acetamide is sourced from PubChem (CID 4288723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).