(Z)-but-2-enedioic acid;1-[4-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]-2-methyl-3-methylsulfonylguanidine

C18H31N7O7S2 — CID 88701159

About (Z)-but-2-enedioic acid;1-[4-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]-2-methyl-3-methylsulfonylguanidine

(Z)-but-2-enedioic acid;1-[4-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]-2-methyl-3-methylsulfonylguanidine (PubChem CID 88701159) has the molecular formula C18H31N7O7S2 and a molecular weight of 521.62 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-[4-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]-2-methyl-3-methylsulfonylguanidine.

Molecular Properties

• Compound Name: (Z)-but-2-enedioic acid;1-[4-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]-2-methyl-3-methylsulfonylguanidine
• PubChem CID: 88701159
• Molecular Formula: C18H31N7O7S2
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.17
• IUPAC Name: (Z)-but-2-enedioic acid;1-[4-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]-2-methyl-3-methylsulfonylguanidine
• SMILES: C/N=C(/NCCCCc1csc(N/C(N)=N/CCOC)n1)NS(C)(=O)=O.O=C(O)/C=C\C(=O)O
• InChI: InChI=1S/C14H27N7O3S2.C4H4O4/c1-16-13(21-26(3,22)23)18-7-5-4-6-11-10-25-14(19-11)20-12(15)17-8-9-24-2;5-3(6)1-2-4(7)8/h10H,4-9H2,1-3H3,(H2,16,18,21)(H3,15,17,19,20);1-2H,(H,5,6)(H,7,8)/b;2-1-
• InChIKey: ODUNPMWLAAFZHI-BTJKTKAUSA-N
• XLogP: -0.32
• TPSA: 217.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-[4-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]-2-methyl-3-methylsulfonylguanidine?

The IUPAC name of (Z)-but-2-enedioic acid;1-[4-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]-2-methyl-3-methylsulfonylguanidine (CID 88701159) is (Z)-but-2-enedioic acid;1-[4-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]-2-methyl-3-methylsulfonylguanidine.

What is the SMILES notation for (Z)-but-2-enedioic acid;1-[4-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]-2-methyl-3-methylsulfonylguanidine?

The canonical SMILES for (Z)-but-2-enedioic acid;1-[4-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]-2-methyl-3-methylsulfonylguanidine is C/N=C(/NCCCCc1csc(N/C(N)=N/CCOC)n1)NS(C)(=O)=O.O=C(O)/C=C\C(=O)O.

What is the InChIKey of (Z)-but-2-enedioic acid;1-[4-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]-2-methyl-3-methylsulfonylguanidine?

The InChIKey is ODUNPMWLAAFZHI-BTJKTKAUSA-N. The full InChI is InChI=1S/C14H27N7O3S2.C4H4O4/c1-16-13(21-26(3,22)23)18-7-5-4-6-11-10-25-14(19-11)20-12(15)17-8-9-24-2;5-3(6)1-2-4(7)8/h10H,4-9H2,1-3H3,(H2,16,18,21)(H3,15,17,19,20);1-2H,(H,5,6)(H,7,8)/b;2-1-.

What are the key properties of (Z)-but-2-enedioic acid;1-[4-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]-2-methyl-3-methylsulfonylguanidine?

(Z)-but-2-enedioic acid;1-[4-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]-2-methyl-3-methylsulfonylguanidine has a molecular weight of 521.62 g/mol, XLogP of -0.32, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-enedioic acid;1-[4-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]-2-methyl-3-methylsulfonylguanidine is sourced from PubChem (CID 88701159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).