(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[[(4S)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one

C27H32ClN3OS — CID 136831891

About (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[[(4S)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[[(4S)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 136831891) has the molecular formula C27H32ClN3OS and a molecular weight of 482.09 g/mol. Its IUPAC name is (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[[(4S)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[[(4S)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 136831891
• Molecular Formula: C27H32ClN3OS
• Molecular Weight: 482.09 g/mol
• Exact Mass: 481.20
• IUPAC Name: (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[[(4S)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1cc2c(cc1/C=C1\S/C(=N/c3cccc(Cl)c3C)NC1=O)[C@@H](C)CC(C)(C)N2C(C)C
• InChI: InChI=1S/C27H32ClN3OS/c1-15(2)31-23-11-16(3)19(12-20(23)17(4)14-27(31,6)7)13-24-25(32)30-26(33-24)29-22-10-8-9-21(28)18(22)5/h8-13,15,17H,14H2,1-7H3,(H,29,30,32)/b24-13-/t17-/m0/s1
• InChIKey: VHQWHWKOWALOKF-GHRPQRKGSA-N
• XLogP: 7.35
• TPSA: 44.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.09
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[[(4S)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[[(4S)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one (CID 136831891) is (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[[(4S)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[[(4S)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[[(4S)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one is Cc1cc2c(cc1/C=C1\S/C(=N/c3cccc(Cl)c3C)NC1=O)[C@@H](C)CC(C)(C)N2C(C)C.

What is the InChIKey of (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[[(4S)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is VHQWHWKOWALOKF-GHRPQRKGSA-N. The full InChI is InChI=1S/C27H32ClN3OS/c1-15(2)31-23-11-16(3)19(12-20(23)17(4)14-27(31,6)7)13-24-25(32)30-26(33-24)29-22-10-8-9-21(28)18(22)5/h8-13,15,17H,14H2,1-7H3,(H,29,30,32)/b24-13-/t17-/m0/s1.

What are the key properties of (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[[(4S)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one?

(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[[(4S)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 482.09 g/mol, XLogP of 7.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[[(4S)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 136831891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).