2-[(5R)-3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C25H26N6O4S — CID 6559364

About 2-[(5R)-3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[(5R)-3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 6559364) has the molecular formula C25H26N6O4S and a molecular weight of 506.59 g/mol. Its IUPAC name is 2-[(5R)-3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5R)-3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid
• PubChem CID: 6559364
• Molecular Formula: C25H26N6O4S
• Molecular Weight: 506.59 g/mol
• Exact Mass: 506.17
• IUPAC Name: 2-[(5R)-3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid
• SMILES: Cc1c(/N=C2\S[C@H](CC(=O)O)C(=O)N2/N=C\c2ccc(N(C)C)cc2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C25H26N6O4S/c1-16-22(24(35)31(29(16)4)19-8-6-5-7-9-19)27-25-30(23(34)20(36-25)14-21(32)33)26-15-17-10-12-18(13-11-17)28(2)3/h5-13,15,20H,14H2,1-4H3,(H,32,33)/b26-15-,27-25-/t20-/m1/s1
• InChIKey: YDDMDOORCSHGMR-WDDGWFLLSA-N
• XLogP: 2.99
• TPSA: 112.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.59
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

The IUPAC name of 2-[(5R)-3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 6559364) is 2-[(5R)-3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

What is the SMILES notation for 2-[(5R)-3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

The canonical SMILES for 2-[(5R)-3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid is Cc1c(/N=C2\S[C@H](CC(=O)O)C(=O)N2/N=C\c2ccc(N(C)C)cc2)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of 2-[(5R)-3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

The InChIKey is YDDMDOORCSHGMR-WDDGWFLLSA-N. The full InChI is InChI=1S/C25H26N6O4S/c1-16-22(24(35)31(29(16)4)19-8-6-5-7-9-19)27-25-30(23(34)20(36-25)14-21(32)33)26-15-17-10-12-18(13-11-17)28(2)3/h5-13,15,20H,14H2,1-4H3,(H,32,33)/b26-15-,27-25-/t20-/m1/s1.

What are the key properties of 2-[(5R)-3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

2-[(5R)-3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 506.59 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R)-3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 6559364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).