2-carboxyethyl-[4-[methyl-[2-[5-[2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-2-[2-methyl-6-(1,1,3-trimethylbenzo[e]indol-2-ylidene)hex-4-en-2-yl]phenyl]azanium

C47H50N5O5S2+ — CID 163833110

About 2-carboxyethyl-[4-[methyl-[2-[5-[2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-2-[2-methyl-6-(1,1,3-trimethylbenzo[e]indol-2-ylidene)hex-4-en-2-yl]phenyl]azanium

2-carboxyethyl-[4-[methyl-[2-[5-[2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-2-[2-methyl-6-(1,1,3-trimethylbenzo[e]indol-2-ylidene)hex-4-en-2-yl]phenyl]azanium (PubChem CID 163833110) has the molecular formula C47H50N5O5S2+ and a molecular weight of 829.08 g/mol. Its IUPAC name is 2-carboxyethyl-[4-[methyl-[2-[5-[2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-2-[2-methyl-6-(1,1,3-trimethylbenzo[e]indol-2-ylidene)hex-4-en-2-yl]phenyl]azanium.

Molecular Properties

• Compound Name: 2-carboxyethyl-[4-[methyl-[2-[5-[2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-2-[2-methyl-6-(1,1,3-trimethylbenzo[e]indol-2-ylidene)hex-4-en-2-yl]phenyl]azanium
• PubChem CID: 163833110
• Molecular Formula: C47H50N5O5S2+
• Molecular Weight: 829.08 g/mol
• Exact Mass: 828.32
• IUPAC Name: 2-carboxyethyl-[4-[methyl-[2-[5-[2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-2-[2-methyl-6-(1,1,3-trimethylbenzo[e]indol-2-ylidene)hex-4-en-2-yl]phenyl]azanium
• SMILES: CN(C(=O)CN1C(=O)C(=CC=C2Oc3ccccc3N2C)SC1=S)c1ccc([NH2+]CCC(=O)O)c(C(C)(C)CC=CC=C2N(C)c3ccc4ccccc4c3C2(C)C)c1
• InChI: InChI=1S/C47H49N5O5S2/c1-46(2,26-13-12-18-39-47(3,4)43-32-15-9-8-14-30(32)19-22-36(43)50(39)6)33-28-31(20-21-34(33)48-27-25-42(54)55)49(5)40(53)29-52-44(56)38(59-45(52)58)23-24-41-51(7)35-16-10-11-17-37(35)57-41/h8-24,28,48H,25-27,29H2,1-7H3,(H,54,55)/p+1
• InChIKey: OFJZLNOADAUOFJ-UHFFFAOYSA-O
• XLogP: 8.12
• TPSA: 110.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.08
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-carboxyethyl-[4-[methyl-[2-[5-[2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-2-[2-methyl-6-(1,1,3-trimethylbenzo[e]indol-2-ylidene)hex-4-en-2-yl]phenyl]azanium?

The IUPAC name of 2-carboxyethyl-[4-[methyl-[2-[5-[2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-2-[2-methyl-6-(1,1,3-trimethylbenzo[e]indol-2-ylidene)hex-4-en-2-yl]phenyl]azanium (CID 163833110) is 2-carboxyethyl-[4-[methyl-[2-[5-[2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-2-[2-methyl-6-(1,1,3-trimethylbenzo[e]indol-2-ylidene)hex-4-en-2-yl]phenyl]azanium.

What is the SMILES notation for 2-carboxyethyl-[4-[methyl-[2-[5-[2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-2-[2-methyl-6-(1,1,3-trimethylbenzo[e]indol-2-ylidene)hex-4-en-2-yl]phenyl]azanium?

The canonical SMILES for 2-carboxyethyl-[4-[methyl-[2-[5-[2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-2-[2-methyl-6-(1,1,3-trimethylbenzo[e]indol-2-ylidene)hex-4-en-2-yl]phenyl]azanium is CN(C(=O)CN1C(=O)C(=CC=C2Oc3ccccc3N2C)SC1=S)c1ccc([NH2+]CCC(=O)O)c(C(C)(C)CC=CC=C2N(C)c3ccc4ccccc4c3C2(C)C)c1.

What is the InChIKey of 2-carboxyethyl-[4-[methyl-[2-[5-[2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-2-[2-methyl-6-(1,1,3-trimethylbenzo[e]indol-2-ylidene)hex-4-en-2-yl]phenyl]azanium?

The InChIKey is OFJZLNOADAUOFJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H49N5O5S2/c1-46(2,26-13-12-18-39-47(3,4)43-32-15-9-8-14-30(32)19-22-36(43)50(39)6)33-28-31(20-21-34(33)48-27-25-42(54)55)49(5)40(53)29-52-44(56)38(59-45(52)58)23-24-41-51(7)35-16-10-11-17-37(35)57-41/h8-24,28,48H,25-27,29H2,1-7H3,(H,54,55)/p+1.

What are the key properties of 2-carboxyethyl-[4-[methyl-[2-[5-[2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-2-[2-methyl-6-(1,1,3-trimethylbenzo[e]indol-2-ylidene)hex-4-en-2-yl]phenyl]azanium?

2-carboxyethyl-[4-[methyl-[2-[5-[2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-2-[2-methyl-6-(1,1,3-trimethylbenzo[e]indol-2-ylidene)hex-4-en-2-yl]phenyl]azanium has a molecular weight of 829.08 g/mol, XLogP of 8.12, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-carboxyethyl-[4-[methyl-[2-[5-[2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-2-[2-methyl-6-(1,1,3-trimethylbenzo[e]indol-2-ylidene)hex-4-en-2-yl]phenyl]azanium is sourced from PubChem (CID 163833110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).