bis((E)-but-2-enedioic acid);6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine

C18H25N3O8S — CID 137395465

About bis((E)-but-2-enedioic acid);6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine

bis((E)-but-2-enedioic acid);6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine (PubChem CID 137395465) has the molecular formula C18H25N3O8S and a molecular weight of 443.48 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine.

Molecular Properties

• Compound Name: bis((E)-but-2-enedioic acid);6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
• PubChem CID: 137395465
• Molecular Formula: C18H25N3O8S
• Molecular Weight: 443.48 g/mol
• Exact Mass: 443.14
• IUPAC Name: bis((E)-but-2-enedioic acid);6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
• SMILES: CCCNC1CCc2nc(N)sc2C1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C10H17N3S.2C4H4O4/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8;2*5-3(6)1-2-4(7)8/h7,12H,2-6H2,1H3,(H2,11,13);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
• InChIKey: DWNFMQJUBMUPNU-LVEZLNDCSA-N
• XLogP: 1.01
• TPSA: 200.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.48
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?

The IUPAC name of bis((E)-but-2-enedioic acid);6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine (CID 137395465) is bis((E)-but-2-enedioic acid);6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine.

What is the SMILES notation for bis((E)-but-2-enedioic acid);6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?

The canonical SMILES for bis((E)-but-2-enedioic acid);6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine is CCCNC1CCc2nc(N)sc2C1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.

What is the InChIKey of bis((E)-but-2-enedioic acid);6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?

The InChIKey is DWNFMQJUBMUPNU-LVEZLNDCSA-N. The full InChI is InChI=1S/C10H17N3S.2C4H4O4/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8;2*5-3(6)1-2-4(7)8/h7,12H,2-6H2,1H3,(H2,11,13);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.

What are the key properties of bis((E)-but-2-enedioic acid);6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?

bis((E)-but-2-enedioic acid);6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine has a molecular weight of 443.48 g/mol, XLogP of 1.01, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis((E)-but-2-enedioic acid);6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 137395465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).