1-[3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxamide

C27H26N4O3S2 — CID 23473822

About 1-[3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxamide

1-[3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxamide (PubChem CID 23473822) has the molecular formula C27H26N4O3S2 and a molecular weight of 518.66 g/mol. Its IUPAC name is 1-[3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxamide
• PubChem CID: 23473822
• Molecular Formula: C27H26N4O3S2
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.14
• IUPAC Name: 1-[3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxamide
• SMILES: COc1ccc(CN2C(=O)/C(=C/c3cc4ccccc4nc3N3CCC(C(N)=O)CC3)SC2=S)cc1
• InChI: InChI=1S/C27H26N4O3S2/c1-34-21-8-6-17(7-9-21)16-31-26(33)23(36-27(31)35)15-20-14-19-4-2-3-5-22(19)29-25(20)30-12-10-18(11-13-30)24(28)32/h2-9,14-15,18H,10-13,16H2,1H3,(H2,28,32)/b23-15-
• InChIKey: HQXSDYGFYTULQO-HAHDFKILSA-N
• XLogP: 4.35
• TPSA: 88.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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 1-[3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxamide?

The IUPAC name of 1-[3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxamide (CID 23473822) is 1-[3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxamide?

The canonical SMILES for 1-[3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxamide is COc1ccc(CN2C(=O)/C(=C/c3cc4ccccc4nc3N3CCC(C(N)=O)CC3)SC2=S)cc1.

What is the InChIKey of 1-[3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxamide?

The InChIKey is HQXSDYGFYTULQO-HAHDFKILSA-N. The full InChI is InChI=1S/C27H26N4O3S2/c1-34-21-8-6-17(7-9-21)16-31-26(33)23(36-27(31)35)15-20-14-19-4-2-3-5-22(19)29-25(20)30-12-10-18(11-13-30)24(28)32/h2-9,14-15,18H,10-13,16H2,1H3,(H2,28,32)/b23-15-.

What are the key properties of 1-[3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxamide?

1-[3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxamide has a molecular weight of 518.66 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 23473822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).