methyl (Z)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-[[4-[5-(1H-indol-4-ylmethylamino)tetrazol-1-yl]-2,6-dimethylbenzoyl]amino]prop-2-enoate

C28H28N8O3S — CID 59038421

About methyl (Z)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-[[4-[5-(1H-indol-4-ylmethylamino)tetrazol-1-yl]-2,6-dimethylbenzoyl]amino]prop-2-enoate

methyl (Z)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-[[4-[5-(1H-indol-4-ylmethylamino)tetrazol-1-yl]-2,6-dimethylbenzoyl]amino]prop-2-enoate (PubChem CID 59038421) has the molecular formula C28H28N8O3S and a molecular weight of 556.65 g/mol. Its IUPAC name is methyl (Z)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-[[4-[5-(1H-indol-4-ylmethylamino)tetrazol-1-yl]-2,6-dimethylbenzoyl]amino]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (Z)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-[[4-[5-(1H-indol-4-ylmethylamino)tetrazol-1-yl]-2,6-dimethylbenzoyl]amino]prop-2-enoate
• PubChem CID: 59038421
• Molecular Formula: C28H28N8O3S
• Molecular Weight: 556.65 g/mol
• Exact Mass: 556.20
• IUPAC Name: methyl (Z)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-[[4-[5-(1H-indol-4-ylmethylamino)tetrazol-1-yl]-2,6-dimethylbenzoyl]amino]prop-2-enoate
• SMILES: COC(=O)/C(=C/c1sc(C)nc1C)NC(=O)c1c(C)cc(-n2nnnc2NCc2cccc3[nH]ccc23)cc1C
• InChI: InChI=1S/C28H28N8O3S/c1-15-11-20(36-28(33-34-35-36)30-14-19-7-6-8-22-21(19)9-10-29-22)12-16(2)25(15)26(37)32-23(27(38)39-5)13-24-17(3)31-18(4)40-24/h6-13,29H,14H2,1-5H3,(H,32,37)(H,30,33,35)/b23-13-
• InChIKey: GBGNCJASNOCPQW-QRVIBDJDSA-N
• XLogP: 4.39
• TPSA: 139.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.65
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-[[4-[5-(1H-indol-4-ylmethylamino)tetrazol-1-yl]-2,6-dimethylbenzoyl]amino]prop-2-enoate?

The IUPAC name of methyl (Z)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-[[4-[5-(1H-indol-4-ylmethylamino)tetrazol-1-yl]-2,6-dimethylbenzoyl]amino]prop-2-enoate (CID 59038421) is methyl (Z)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-[[4-[5-(1H-indol-4-ylmethylamino)tetrazol-1-yl]-2,6-dimethylbenzoyl]amino]prop-2-enoate.

What is the SMILES notation for methyl (Z)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-[[4-[5-(1H-indol-4-ylmethylamino)tetrazol-1-yl]-2,6-dimethylbenzoyl]amino]prop-2-enoate?

The canonical SMILES for methyl (Z)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-[[4-[5-(1H-indol-4-ylmethylamino)tetrazol-1-yl]-2,6-dimethylbenzoyl]amino]prop-2-enoate is COC(=O)/C(=C/c1sc(C)nc1C)NC(=O)c1c(C)cc(-n2nnnc2NCc2cccc3[nH]ccc23)cc1C.

What is the InChIKey of methyl (Z)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-[[4-[5-(1H-indol-4-ylmethylamino)tetrazol-1-yl]-2,6-dimethylbenzoyl]amino]prop-2-enoate?

The InChIKey is GBGNCJASNOCPQW-QRVIBDJDSA-N. The full InChI is InChI=1S/C28H28N8O3S/c1-15-11-20(36-28(33-34-35-36)30-14-19-7-6-8-22-21(19)9-10-29-22)12-16(2)25(15)26(37)32-23(27(38)39-5)13-24-17(3)31-18(4)40-24/h6-13,29H,14H2,1-5H3,(H,32,37)(H,30,33,35)/b23-13-.

What are the key properties of methyl (Z)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-[[4-[5-(1H-indol-4-ylmethylamino)tetrazol-1-yl]-2,6-dimethylbenzoyl]amino]prop-2-enoate?

methyl (Z)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-[[4-[5-(1H-indol-4-ylmethylamino)tetrazol-1-yl]-2,6-dimethylbenzoyl]amino]prop-2-enoate has a molecular weight of 556.65 g/mol, XLogP of 4.39, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-[[4-[5-(1H-indol-4-ylmethylamino)tetrazol-1-yl]-2,6-dimethylbenzoyl]amino]prop-2-enoate is sourced from PubChem (CID 59038421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).