(NZ)-N-[1-[benzoyl-[tert-butyl-(4-chlorobenzoyl)amino]amino]sulfanyl-3-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide

C27H27Cl2N7O4S — CID 46183142

About (NZ)-N-[1-[benzoyl-[tert-butyl-(4-chlorobenzoyl)amino]amino]sulfanyl-3-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide

(NZ)-N-[1-[benzoyl-[tert-butyl-(4-chlorobenzoyl)amino]amino]sulfanyl-3-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide (PubChem CID 46183142) has the molecular formula C27H27Cl2N7O4S and a molecular weight of 616.53 g/mol. Its IUPAC name is (NZ)-N-[1-[benzoyl-[tert-butyl-(4-chlorobenzoyl)amino]amino]sulfanyl-3-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide.

Molecular Properties

• Compound Name: (NZ)-N-[1-[benzoyl-[tert-butyl-(4-chlorobenzoyl)amino]amino]sulfanyl-3-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide
• PubChem CID: 46183142
• Molecular Formula: C27H27Cl2N7O4S
• Molecular Weight: 616.53 g/mol
• Exact Mass: 615.12
• IUPAC Name: (NZ)-N-[1-[benzoyl-[tert-butyl-(4-chlorobenzoyl)amino]amino]sulfanyl-3-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide
• SMILES: CC(C)(C)N(C(=O)c1ccc(Cl)cc1)N(SN1CCN(Cc2ccc(Cl)nc2)/C1=N/[N+](=O)[O-])C(=O)c1ccccc1
• InChI: InChI=1S/C27H27Cl2N7O4S/c1-27(2,3)34(24(37)21-10-12-22(28)13-11-21)35(25(38)20-7-5-4-6-8-20)41-33-16-15-32(26(33)31-36(39)40)18-19-9-14-23(29)30-17-19/h4-14,17H,15-16,18H2,1-3H3/b31-26-
• InChIKey: RYHZLYCJLZPTBL-ZXPTYKNPSA-N
• XLogP: 5.62
• TPSA: 115.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.53
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[1-[benzoyl-[tert-butyl-(4-chlorobenzoyl)amino]amino]sulfanyl-3-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide?

The IUPAC name of (NZ)-N-[1-[benzoyl-[tert-butyl-(4-chlorobenzoyl)amino]amino]sulfanyl-3-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide (CID 46183142) is (NZ)-N-[1-[benzoyl-[tert-butyl-(4-chlorobenzoyl)amino]amino]sulfanyl-3-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide.

What is the SMILES notation for (NZ)-N-[1-[benzoyl-[tert-butyl-(4-chlorobenzoyl)amino]amino]sulfanyl-3-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide?

The canonical SMILES for (NZ)-N-[1-[benzoyl-[tert-butyl-(4-chlorobenzoyl)amino]amino]sulfanyl-3-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide is CC(C)(C)N(C(=O)c1ccc(Cl)cc1)N(SN1CCN(Cc2ccc(Cl)nc2)/C1=N/[N+](=O)[O-])C(=O)c1ccccc1.

What is the InChIKey of (NZ)-N-[1-[benzoyl-[tert-butyl-(4-chlorobenzoyl)amino]amino]sulfanyl-3-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide?

The InChIKey is RYHZLYCJLZPTBL-ZXPTYKNPSA-N. The full InChI is InChI=1S/C27H27Cl2N7O4S/c1-27(2,3)34(24(37)21-10-12-22(28)13-11-21)35(25(38)20-7-5-4-6-8-20)41-33-16-15-32(26(33)31-36(39)40)18-19-9-14-23(29)30-17-19/h4-14,17H,15-16,18H2,1-3H3/b31-26-.

What are the key properties of (NZ)-N-[1-[benzoyl-[tert-butyl-(4-chlorobenzoyl)amino]amino]sulfanyl-3-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide?

(NZ)-N-[1-[benzoyl-[tert-butyl-(4-chlorobenzoyl)amino]amino]sulfanyl-3-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide has a molecular weight of 616.53 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (NZ)-N-[1-[benzoyl-[tert-butyl-(4-chlorobenzoyl)amino]amino]sulfanyl-3-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide is sourced from PubChem (CID 46183142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).