4-[3-[2-(1,3-benzothiazol-2-ylamino)-4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2-tert-butyl-5-methylpyrazol-3-one

C29H31N5O3S — CID 158470134

About 4-[3-[2-(1,3-benzothiazol-2-ylamino)-4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2-tert-butyl-5-methylpyrazol-3-one

4-[3-[2-(1,3-benzothiazol-2-ylamino)-4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2-tert-butyl-5-methylpyrazol-3-one (PubChem CID 158470134) has the molecular formula C29H31N5O3S and a molecular weight of 529.67 g/mol. Its IUPAC name is 4-[3-[2-(1,3-benzothiazol-2-ylamino)-4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2-tert-butyl-5-methylpyrazol-3-one.

Molecular Properties

• Compound Name: 4-[3-[2-(1,3-benzothiazol-2-ylamino)-4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2-tert-butyl-5-methylpyrazol-3-one
• PubChem CID: 158470134
• Molecular Formula: C29H31N5O3S
• Molecular Weight: 529.67 g/mol
• Exact Mass: 529.21
• IUPAC Name: 4-[3-[2-(1,3-benzothiazol-2-ylamino)-4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2-tert-butyl-5-methylpyrazol-3-one
• SMILES: CCN(CC)c1ccc(C2=C(O)C(=C3C(=O)N(C(C)(C)C)N=C3C)C2=O)c(Nc2nc3ccccc3s2)c1
• InChI: InChI=1S/C29H31N5O3S/c1-7-33(8-2)17-13-14-18(20(15-17)31-28-30-19-11-9-10-12-21(19)38-28)23-25(35)24(26(23)36)22-16(3)32-34(27(22)37)29(4,5)6/h9-15,35H,7-8H2,1-6H3,(H,30,31)
• InChIKey: IIHRDDLEMRAPCF-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 98.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.67
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(1,3-benzothiazol-2-ylamino)-4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2-tert-butyl-5-methylpyrazol-3-one?

The IUPAC name of 4-[3-[2-(1,3-benzothiazol-2-ylamino)-4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2-tert-butyl-5-methylpyrazol-3-one (CID 158470134) is 4-[3-[2-(1,3-benzothiazol-2-ylamino)-4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2-tert-butyl-5-methylpyrazol-3-one.

What is the SMILES notation for 4-[3-[2-(1,3-benzothiazol-2-ylamino)-4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2-tert-butyl-5-methylpyrazol-3-one?

The canonical SMILES for 4-[3-[2-(1,3-benzothiazol-2-ylamino)-4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2-tert-butyl-5-methylpyrazol-3-one is CCN(CC)c1ccc(C2=C(O)C(=C3C(=O)N(C(C)(C)C)N=C3C)C2=O)c(Nc2nc3ccccc3s2)c1.

What is the InChIKey of 4-[3-[2-(1,3-benzothiazol-2-ylamino)-4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2-tert-butyl-5-methylpyrazol-3-one?

The InChIKey is IIHRDDLEMRAPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3S/c1-7-33(8-2)17-13-14-18(20(15-17)31-28-30-19-11-9-10-12-21(19)38-28)23-25(35)24(26(23)36)22-16(3)32-34(27(22)37)29(4,5)6/h9-15,35H,7-8H2,1-6H3,(H,30,31).

What are the key properties of 4-[3-[2-(1,3-benzothiazol-2-ylamino)-4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2-tert-butyl-5-methylpyrazol-3-one?

4-[3-[2-(1,3-benzothiazol-2-ylamino)-4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2-tert-butyl-5-methylpyrazol-3-one has a molecular weight of 529.67 g/mol, XLogP of 6.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-(1,3-benzothiazol-2-ylamino)-4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2-tert-butyl-5-methylpyrazol-3-one is sourced from PubChem (CID 158470134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).