2-[[2-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[(4-thianthren-1-ylphenyl)sulfanylmethyl]butoxy]carbonylamino]ethyl prop-2-enoate

C37H34N2O4S5 — CID 176804801

About 2-[[2-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[(4-thianthren-1-ylphenyl)sulfanylmethyl]butoxy]carbonylamino]ethyl prop-2-enoate

2-[[2-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[(4-thianthren-1-ylphenyl)sulfanylmethyl]butoxy]carbonylamino]ethyl prop-2-enoate (PubChem CID 176804801) has the molecular formula C37H34N2O4S5 and a molecular weight of 731.02 g/mol. Its IUPAC name is 2-[[2-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[(4-thianthren-1-ylphenyl)sulfanylmethyl]butoxy]carbonylamino]ethyl prop-2-enoate.

Molecular Properties

• Compound Name: 2-[[2-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[(4-thianthren-1-ylphenyl)sulfanylmethyl]butoxy]carbonylamino]ethyl prop-2-enoate
• PubChem CID: 176804801
• Molecular Formula: C37H34N2O4S5
• Molecular Weight: 731.02 g/mol
• Exact Mass: 730.11
• IUPAC Name: 2-[[2-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[(4-thianthren-1-ylphenyl)sulfanylmethyl]butoxy]carbonylamino]ethyl prop-2-enoate
• SMILES: C=CC(=O)OCCNC(=O)OCC(CC)(CSc1ccc(-c2cccc3c2Sc2ccccc2S3)cc1)CSc1nc2ccccc2s1
• InChI: InChI=1S/C37H34N2O4S5/c1-3-33(40)42-21-20-38-35(41)43-22-37(4-2,24-45-36-39-28-11-5-6-12-29(28)48-36)23-44-26-18-16-25(17-19-26)27-10-9-15-32-34(27)47-31-14-8-7-13-30(31)46-32/h3,5-19H,1,4,20-24H2,2H3,(H,38,41)
• InChIKey: UXECNWRQXIBNGH-UHFFFAOYSA-N
• XLogP: 10.32
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.02
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[(4-thianthren-1-ylphenyl)sulfanylmethyl]butoxy]carbonylamino]ethyl prop-2-enoate?

The IUPAC name of 2-[[2-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[(4-thianthren-1-ylphenyl)sulfanylmethyl]butoxy]carbonylamino]ethyl prop-2-enoate (CID 176804801) is 2-[[2-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[(4-thianthren-1-ylphenyl)sulfanylmethyl]butoxy]carbonylamino]ethyl prop-2-enoate.

What is the SMILES notation for 2-[[2-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[(4-thianthren-1-ylphenyl)sulfanylmethyl]butoxy]carbonylamino]ethyl prop-2-enoate?

The canonical SMILES for 2-[[2-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[(4-thianthren-1-ylphenyl)sulfanylmethyl]butoxy]carbonylamino]ethyl prop-2-enoate is C=CC(=O)OCCNC(=O)OCC(CC)(CSc1ccc(-c2cccc3c2Sc2ccccc2S3)cc1)CSc1nc2ccccc2s1.

What is the InChIKey of 2-[[2-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[(4-thianthren-1-ylphenyl)sulfanylmethyl]butoxy]carbonylamino]ethyl prop-2-enoate?

The InChIKey is UXECNWRQXIBNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N2O4S5/c1-3-33(40)42-21-20-38-35(41)43-22-37(4-2,24-45-36-39-28-11-5-6-12-29(28)48-36)23-44-26-18-16-25(17-19-26)27-10-9-15-32-34(27)47-31-14-8-7-13-30(31)46-32/h3,5-19H,1,4,20-24H2,2H3,(H,38,41).

What are the key properties of 2-[[2-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[(4-thianthren-1-ylphenyl)sulfanylmethyl]butoxy]carbonylamino]ethyl prop-2-enoate?

2-[[2-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[(4-thianthren-1-ylphenyl)sulfanylmethyl]butoxy]carbonylamino]ethyl prop-2-enoate has a molecular weight of 731.02 g/mol, XLogP of 10.32, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[(4-thianthren-1-ylphenyl)sulfanylmethyl]butoxy]carbonylamino]ethyl prop-2-enoate is sourced from PubChem (CID 176804801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).