2-[2-[3-[2-[ethyl(methyl)amino]ethyl-formylamino]-1-methylindazol-5-yl]-5-methyl-7-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid

C31H33N5O3S — CID 134399455

About 2-[2-[3-[2-[ethyl(methyl)amino]ethyl-formylamino]-1-methylindazol-5-yl]-5-methyl-7-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid

2-[2-[3-[2-[ethyl(methyl)amino]ethyl-formylamino]-1-methylindazol-5-yl]-5-methyl-7-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid (PubChem CID 134399455) has the molecular formula C31H33N5O3S and a molecular weight of 555.70 g/mol. Its IUPAC name is 2-[2-[3-[2-[ethyl(methyl)amino]ethyl-formylamino]-1-methylindazol-5-yl]-5-methyl-7-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[3-[2-[ethyl(methyl)amino]ethyl-formylamino]-1-methylindazol-5-yl]-5-methyl-7-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid
• PubChem CID: 134399455
• Molecular Formula: C31H33N5O3S
• Molecular Weight: 555.70 g/mol
• Exact Mass: 555.23
• IUPAC Name: 2-[2-[3-[2-[ethyl(methyl)amino]ethyl-formylamino]-1-methylindazol-5-yl]-5-methyl-7-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid
• SMILES: CCN(C)CCN(C=O)c1nn(C)c2ccc(-c3nc4cc(C)c(CC(=O)O)c(-c5ccc(C)cc5)c4s3)cc12
• InChI: InChI=1S/C31H33N5O3S/c1-6-34(4)13-14-36(18-37)30-24-16-22(11-12-26(24)35(5)33-30)31-32-25-15-20(3)23(17-27(38)39)28(29(25)40-31)21-9-7-19(2)8-10-21/h7-12,15-16,18H,6,13-14,17H2,1-5H3,(H,38,39)
• InChIKey: RIFCUKYVLRLFTN-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 91.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.70
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-[ethyl(methyl)amino]ethyl-formylamino]-1-methylindazol-5-yl]-5-methyl-7-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid?

The IUPAC name of 2-[2-[3-[2-[ethyl(methyl)amino]ethyl-formylamino]-1-methylindazol-5-yl]-5-methyl-7-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid (CID 134399455) is 2-[2-[3-[2-[ethyl(methyl)amino]ethyl-formylamino]-1-methylindazol-5-yl]-5-methyl-7-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid.

What is the SMILES notation for 2-[2-[3-[2-[ethyl(methyl)amino]ethyl-formylamino]-1-methylindazol-5-yl]-5-methyl-7-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid?

The canonical SMILES for 2-[2-[3-[2-[ethyl(methyl)amino]ethyl-formylamino]-1-methylindazol-5-yl]-5-methyl-7-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid is CCN(C)CCN(C=O)c1nn(C)c2ccc(-c3nc4cc(C)c(CC(=O)O)c(-c5ccc(C)cc5)c4s3)cc12.

What is the InChIKey of 2-[2-[3-[2-[ethyl(methyl)amino]ethyl-formylamino]-1-methylindazol-5-yl]-5-methyl-7-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid?

The InChIKey is RIFCUKYVLRLFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O3S/c1-6-34(4)13-14-36(18-37)30-24-16-22(11-12-26(24)35(5)33-30)31-32-25-15-20(3)23(17-27(38)39)28(29(25)40-31)21-9-7-19(2)8-10-21/h7-12,15-16,18H,6,13-14,17H2,1-5H3,(H,38,39).

What are the key properties of 2-[2-[3-[2-[ethyl(methyl)amino]ethyl-formylamino]-1-methylindazol-5-yl]-5-methyl-7-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid?

2-[2-[3-[2-[ethyl(methyl)amino]ethyl-formylamino]-1-methylindazol-5-yl]-5-methyl-7-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid has a molecular weight of 555.70 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[2-[ethyl(methyl)amino]ethyl-formylamino]-1-methylindazol-5-yl]-5-methyl-7-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid is sourced from PubChem (CID 134399455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).