[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl] N-[6-(ethylamino)-6-oxohexyl]-N-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamate

C37H49N5O6S2 — CID 118476913

About [2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl] N-[6-(ethylamino)-6-oxohexyl]-N-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamate

[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl] N-[6-(ethylamino)-6-oxohexyl]-N-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamate (PubChem CID 118476913) has the molecular formula C37H49N5O6S2 and a molecular weight of 723.96 g/mol. Its IUPAC name is [2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl] N-[6-(ethylamino)-6-oxohexyl]-N-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: [2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl] N-[6-(ethylamino)-6-oxohexyl]-N-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamate
• PubChem CID: 118476913
• Molecular Formula: C37H49N5O6S2
• Molecular Weight: 723.96 g/mol
• Exact Mass: 723.31
• IUPAC Name: [2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl] N-[6-(ethylamino)-6-oxohexyl]-N-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamate
• SMILES: CCNC(=O)CCCCCN(CCN(C)C(=O)CC(C)(C)C1=C(C)C(=O)C(C)=C(C)C1=O)C(=O)Oc1ccc2nc(C3=NC(C)CS3)sc2c1
• InChI: InChI=1S/C37H49N5O6S2/c1-9-38-29(43)13-11-10-12-16-42(36(47)48-26-14-15-27-28(19-26)50-35(40-27)34-39-22(2)21-49-34)18-17-41(8)30(44)20-37(6,7)31-25(5)32(45)23(3)24(4)33(31)46/h14-15,19,22H,9-13,16-18,20-21H2,1-8H3,(H,38,43)
• InChIKey: ZRZGQAHRXQBWJX-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 138.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.96
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl] N-[6-(ethylamino)-6-oxohexyl]-N-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamate?

The IUPAC name of [2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl] N-[6-(ethylamino)-6-oxohexyl]-N-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamate (CID 118476913) is [2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl] N-[6-(ethylamino)-6-oxohexyl]-N-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamate.

What is the SMILES notation for [2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl] N-[6-(ethylamino)-6-oxohexyl]-N-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamate?

The canonical SMILES for [2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl] N-[6-(ethylamino)-6-oxohexyl]-N-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamate is CCNC(=O)CCCCCN(CCN(C)C(=O)CC(C)(C)C1=C(C)C(=O)C(C)=C(C)C1=O)C(=O)Oc1ccc2nc(C3=NC(C)CS3)sc2c1.

What is the InChIKey of [2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl] N-[6-(ethylamino)-6-oxohexyl]-N-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamate?

The InChIKey is ZRZGQAHRXQBWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N5O6S2/c1-9-38-29(43)13-11-10-12-16-42(36(47)48-26-14-15-27-28(19-26)50-35(40-27)34-39-22(2)21-49-34)18-17-41(8)30(44)20-37(6,7)31-25(5)32(45)23(3)24(4)33(31)46/h14-15,19,22H,9-13,16-18,20-21H2,1-8H3,(H,38,43).

What are the key properties of [2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl] N-[6-(ethylamino)-6-oxohexyl]-N-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamate?

[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl] N-[6-(ethylamino)-6-oxohexyl]-N-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamate has a molecular weight of 723.96 g/mol, XLogP of 6.35, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl] N-[6-(ethylamino)-6-oxohexyl]-N-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]carbamate is sourced from PubChem (CID 118476913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).