(2S)-2-[6-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]-3-oxo-1,2-benzothiazol-2-yl]pentanedioic acid

C26H22N4O6S — CID 135474773

About (2S)-2-[6-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]-3-oxo-1,2-benzothiazol-2-yl]pentanedioic acid

(2S)-2-[6-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]-3-oxo-1,2-benzothiazol-2-yl]pentanedioic acid (PubChem CID 135474773) has the molecular formula C26H22N4O6S and a molecular weight of 518.55 g/mol. Its IUPAC name is (2S)-2-[6-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]-3-oxo-1,2-benzothiazol-2-yl]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[6-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]-3-oxo-1,2-benzothiazol-2-yl]pentanedioic acid
• PubChem CID: 135474773
• Molecular Formula: C26H22N4O6S
• Molecular Weight: 518.55 g/mol
• Exact Mass: 518.13
• IUPAC Name: (2S)-2-[6-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]-3-oxo-1,2-benzothiazol-2-yl]pentanedioic acid
• SMILES: Cc1nc2ccc3ccc(CNc4ccc5c(=O)n([C@@H](CCC(=O)O)C(=O)O)sc5c4)cc3c2c(=O)[nH]1
• InChI: InChI=1S/C26H22N4O6S/c1-13-28-19-7-4-15-3-2-14(10-18(15)23(19)24(33)29-13)12-27-16-5-6-17-21(11-16)37-30(25(17)34)20(26(35)36)8-9-22(31)32/h2-7,10-11,20,27H,8-9,12H2,1H3,(H,31,32)(H,35,36)(H,28,29,33)/t20-/m0/s1
• InChIKey: BYMZVHOVULHHSA-FQEVSTJZSA-N
• XLogP: 3.86
• TPSA: 154.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.55
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]-3-oxo-1,2-benzothiazol-2-yl]pentanedioic acid?

The IUPAC name of (2S)-2-[6-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]-3-oxo-1,2-benzothiazol-2-yl]pentanedioic acid (CID 135474773) is (2S)-2-[6-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]-3-oxo-1,2-benzothiazol-2-yl]pentanedioic acid.

What is the SMILES notation for (2S)-2-[6-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]-3-oxo-1,2-benzothiazol-2-yl]pentanedioic acid?

The canonical SMILES for (2S)-2-[6-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]-3-oxo-1,2-benzothiazol-2-yl]pentanedioic acid is Cc1nc2ccc3ccc(CNc4ccc5c(=O)n([C@@H](CCC(=O)O)C(=O)O)sc5c4)cc3c2c(=O)[nH]1.

What is the InChIKey of (2S)-2-[6-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]-3-oxo-1,2-benzothiazol-2-yl]pentanedioic acid?

The InChIKey is BYMZVHOVULHHSA-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H22N4O6S/c1-13-28-19-7-4-15-3-2-14(10-18(15)23(19)24(33)29-13)12-27-16-5-6-17-21(11-16)37-30(25(17)34)20(26(35)36)8-9-22(31)32/h2-7,10-11,20,27H,8-9,12H2,1H3,(H,31,32)(H,35,36)(H,28,29,33)/t20-/m0/s1.

What are the key properties of (2S)-2-[6-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]-3-oxo-1,2-benzothiazol-2-yl]pentanedioic acid?

(2S)-2-[6-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]-3-oxo-1,2-benzothiazol-2-yl]pentanedioic acid has a molecular weight of 518.55 g/mol, XLogP of 3.86, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[6-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]-3-oxo-1,2-benzothiazol-2-yl]pentanedioic acid is sourced from PubChem (CID 135474773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).