[N'-[4-[[4-(cyclohexen-1-yl)-N-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]carbamimidoyl]iminoazanium

C30H27F3N7O3S+ — CID 142027518

About [N'-[4-[[4-(cyclohexen-1-yl)-N-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]carbamimidoyl]iminoazanium

[N'-[4-[[4-(cyclohexen-1-yl)-N-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]carbamimidoyl]iminoazanium (PubChem CID 142027518) has the molecular formula C30H27F3N7O3S+ and a molecular weight of 622.65 g/mol. Its IUPAC name is [N'-[4-[[4-(cyclohexen-1-yl)-N-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]carbamimidoyl]iminoazanium.

Molecular Properties

• Compound Name: [N'-[4-[[4-(cyclohexen-1-yl)-N-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]carbamimidoyl]iminoazanium
• PubChem CID: 142027518
• Molecular Formula: C30H27F3N7O3S+
• Molecular Weight: 622.65 g/mol
• Exact Mass: 622.18
• IUPAC Name: [N'-[4-[[4-(cyclohexen-1-yl)-N-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]carbamimidoyl]iminoazanium
• SMILES: N/C(N=[NH2+])=N/C(=O)c1ccc(CN(C(=O)Nc2nc3cc(OC(F)(F)F)ccc3s2)c2ccc(C3=CCCCC3)cc2)cc1
• InChI: InChI=1S/C30H26F3N7O3S/c31-30(32,33)43-23-14-15-25-24(16-23)36-28(44-25)38-29(42)40(22-12-10-20(11-13-22)19-4-2-1-3-5-19)17-18-6-8-21(9-7-18)26(41)37-27(34)39-35/h4,6-16,35H,1-3,5,17H2,(H2,34,37,41)(H,36,38,42)/p+1
• InChIKey: KPDBTSVPJPQTAM-UHFFFAOYSA-O
• XLogP: 6.06
• TPSA: 147.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.65
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [N'-[4-[[4-(cyclohexen-1-yl)-N-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]carbamimidoyl]iminoazanium?

The IUPAC name of [N'-[4-[[4-(cyclohexen-1-yl)-N-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]carbamimidoyl]iminoazanium (CID 142027518) is [N'-[4-[[4-(cyclohexen-1-yl)-N-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]carbamimidoyl]iminoazanium.

What is the SMILES notation for [N'-[4-[[4-(cyclohexen-1-yl)-N-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]carbamimidoyl]iminoazanium?

The canonical SMILES for [N'-[4-[[4-(cyclohexen-1-yl)-N-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]carbamimidoyl]iminoazanium is N/C(N=[NH2+])=N/C(=O)c1ccc(CN(C(=O)Nc2nc3cc(OC(F)(F)F)ccc3s2)c2ccc(C3=CCCCC3)cc2)cc1.

What is the InChIKey of [N'-[4-[[4-(cyclohexen-1-yl)-N-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]carbamimidoyl]iminoazanium?

The InChIKey is KPDBTSVPJPQTAM-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H26F3N7O3S/c31-30(32,33)43-23-14-15-25-24(16-23)36-28(44-25)38-29(42)40(22-12-10-20(11-13-22)19-4-2-1-3-5-19)17-18-6-8-21(9-7-18)26(41)37-27(34)39-35/h4,6-16,35H,1-3,5,17H2,(H2,34,37,41)(H,36,38,42)/p+1.

What are the key properties of [N'-[4-[[4-(cyclohexen-1-yl)-N-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]carbamimidoyl]iminoazanium?

[N'-[4-[[4-(cyclohexen-1-yl)-N-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]carbamimidoyl]iminoazanium has a molecular weight of 622.65 g/mol, XLogP of 6.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [N'-[4-[[4-(cyclohexen-1-yl)-N-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]carbamimidoyl]iminoazanium is sourced from PubChem (CID 142027518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).