4-chloro-5-[[(5Z)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]-1-(2-piperidin-1-ylethyl)cyclohexa-2,4-diene-1-carboxamide

C27H28ClN5O2S — CID 152778737

About 4-chloro-5-[[(5Z)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]-1-(2-piperidin-1-ylethyl)cyclohexa-2,4-diene-1-carboxamide

4-chloro-5-[[(5Z)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]-1-(2-piperidin-1-ylethyl)cyclohexa-2,4-diene-1-carboxamide (PubChem CID 152778737) has the molecular formula C27H28ClN5O2S and a molecular weight of 522.07 g/mol. Its IUPAC name is 4-chloro-5-[[(5Z)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]-1-(2-piperidin-1-ylethyl)cyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-5-[[(5Z)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]-1-(2-piperidin-1-ylethyl)cyclohexa-2,4-diene-1-carboxamide
• PubChem CID: 152778737
• Molecular Formula: C27H28ClN5O2S
• Molecular Weight: 522.07 g/mol
• Exact Mass: 521.17
• IUPAC Name: 4-chloro-5-[[(5Z)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]-1-(2-piperidin-1-ylethyl)cyclohexa-2,4-diene-1-carboxamide
• SMILES: NC(=O)C1(CCN2CCCCC2)C=CC(Cl)=C(/N=C2/NC(=O)/C(=C/c3ccc4ncccc4c3)S2)C1
• InChI: InChI=1S/C27H28ClN5O2S/c28-20-8-9-27(25(29)35,10-14-33-12-2-1-3-13-33)17-22(20)31-26-32-24(34)23(36-26)16-18-6-7-21-19(15-18)5-4-11-30-21/h4-9,11,15-16H,1-3,10,12-14,17H2,(H2,29,35)(H,31,32,34)/b23-16-
• InChIKey: RNVAGKGFCURPLE-KQWNVCNZSA-N
• XLogP: 4.55
• TPSA: 100.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.07
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[(5Z)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]-1-(2-piperidin-1-ylethyl)cyclohexa-2,4-diene-1-carboxamide?

The IUPAC name of 4-chloro-5-[[(5Z)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]-1-(2-piperidin-1-ylethyl)cyclohexa-2,4-diene-1-carboxamide (CID 152778737) is 4-chloro-5-[[(5Z)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]-1-(2-piperidin-1-ylethyl)cyclohexa-2,4-diene-1-carboxamide.

What is the SMILES notation for 4-chloro-5-[[(5Z)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]-1-(2-piperidin-1-ylethyl)cyclohexa-2,4-diene-1-carboxamide?

The canonical SMILES for 4-chloro-5-[[(5Z)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]-1-(2-piperidin-1-ylethyl)cyclohexa-2,4-diene-1-carboxamide is NC(=O)C1(CCN2CCCCC2)C=CC(Cl)=C(/N=C2/NC(=O)/C(=C/c3ccc4ncccc4c3)S2)C1.

What is the InChIKey of 4-chloro-5-[[(5Z)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]-1-(2-piperidin-1-ylethyl)cyclohexa-2,4-diene-1-carboxamide?

The InChIKey is RNVAGKGFCURPLE-KQWNVCNZSA-N. The full InChI is InChI=1S/C27H28ClN5O2S/c28-20-8-9-27(25(29)35,10-14-33-12-2-1-3-13-33)17-22(20)31-26-32-24(34)23(36-26)16-18-6-7-21-19(15-18)5-4-11-30-21/h4-9,11,15-16H,1-3,10,12-14,17H2,(H2,29,35)(H,31,32,34)/b23-16-.

What are the key properties of 4-chloro-5-[[(5Z)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]-1-(2-piperidin-1-ylethyl)cyclohexa-2,4-diene-1-carboxamide?

4-chloro-5-[[(5Z)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]-1-(2-piperidin-1-ylethyl)cyclohexa-2,4-diene-1-carboxamide has a molecular weight of 522.07 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[[(5Z)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]-1-(2-piperidin-1-ylethyl)cyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 152778737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).