N-[[2-[(3,5-dimethoxybenzoyl)carbamothioylamino]-1,3-benzothiazol-6-yl]carbamothioyl]-3,5-dimethoxybenzamide

C27H25N5O6S3 — CID 5215569

About N-[[2-[(3,5-dimethoxybenzoyl)carbamothioylamino]-1,3-benzothiazol-6-yl]carbamothioyl]-3,5-dimethoxybenzamide

N-[[2-[(3,5-dimethoxybenzoyl)carbamothioylamino]-1,3-benzothiazol-6-yl]carbamothioyl]-3,5-dimethoxybenzamide (PubChem CID 5215569) has the molecular formula C27H25N5O6S3 and a molecular weight of 611.73 g/mol. Its IUPAC name is N-[[2-[(3,5-dimethoxybenzoyl)carbamothioylamino]-1,3-benzothiazol-6-yl]carbamothioyl]-3,5-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[[2-[(3,5-dimethoxybenzoyl)carbamothioylamino]-1,3-benzothiazol-6-yl]carbamothioyl]-3,5-dimethoxybenzamide
• PubChem CID: 5215569
• Molecular Formula: C27H25N5O6S3
• Molecular Weight: 611.73 g/mol
• Exact Mass: 611.10
• IUPAC Name: N-[[2-[(3,5-dimethoxybenzoyl)carbamothioylamino]-1,3-benzothiazol-6-yl]carbamothioyl]-3,5-dimethoxybenzamide
• SMILES: COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc3nc(NC(=S)NC(=O)c4cc(OC)cc(OC)c4)sc3c2)c1
• InChI: InChI=1S/C27H25N5O6S3/c1-35-17-7-14(8-18(12-17)36-2)23(33)30-25(39)28-16-5-6-21-22(11-16)41-27(29-21)32-26(40)31-24(34)15-9-19(37-3)13-20(10-15)38-4/h5-13H,1-4H3,(H2,28,30,33,39)(H2,29,31,32,34,40)
• InChIKey: FQHIIHXTXSGJHA-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 132.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.73
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3,5-dimethoxybenzoyl)carbamothioylamino]-1,3-benzothiazol-6-yl]carbamothioyl]-3,5-dimethoxybenzamide?

The IUPAC name of N-[[2-[(3,5-dimethoxybenzoyl)carbamothioylamino]-1,3-benzothiazol-6-yl]carbamothioyl]-3,5-dimethoxybenzamide (CID 5215569) is N-[[2-[(3,5-dimethoxybenzoyl)carbamothioylamino]-1,3-benzothiazol-6-yl]carbamothioyl]-3,5-dimethoxybenzamide.

What is the SMILES notation for N-[[2-[(3,5-dimethoxybenzoyl)carbamothioylamino]-1,3-benzothiazol-6-yl]carbamothioyl]-3,5-dimethoxybenzamide?

The canonical SMILES for N-[[2-[(3,5-dimethoxybenzoyl)carbamothioylamino]-1,3-benzothiazol-6-yl]carbamothioyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc3nc(NC(=S)NC(=O)c4cc(OC)cc(OC)c4)sc3c2)c1.

What is the InChIKey of N-[[2-[(3,5-dimethoxybenzoyl)carbamothioylamino]-1,3-benzothiazol-6-yl]carbamothioyl]-3,5-dimethoxybenzamide?

The InChIKey is FQHIIHXTXSGJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O6S3/c1-35-17-7-14(8-18(12-17)36-2)23(33)30-25(39)28-16-5-6-21-22(11-16)41-27(29-21)32-26(40)31-24(34)15-9-19(37-3)13-20(10-15)38-4/h5-13H,1-4H3,(H2,28,30,33,39)(H2,29,31,32,34,40).

What are the key properties of N-[[2-[(3,5-dimethoxybenzoyl)carbamothioylamino]-1,3-benzothiazol-6-yl]carbamothioyl]-3,5-dimethoxybenzamide?

N-[[2-[(3,5-dimethoxybenzoyl)carbamothioylamino]-1,3-benzothiazol-6-yl]carbamothioyl]-3,5-dimethoxybenzamide has a molecular weight of 611.73 g/mol, XLogP of 4.58, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[(3,5-dimethoxybenzoyl)carbamothioylamino]-1,3-benzothiazol-6-yl]carbamothioyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 5215569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).