2-[4-(1-benzothiophen-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid

C27H23N2O4PS2 — CID 46899072

About 2-[4-(1-benzothiophen-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid

2-[4-(1-benzothiophen-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid (PubChem CID 46899072) has the molecular formula C27H23N2O4PS2 and a molecular weight of 534.60 g/mol. Its IUPAC name is 2-[4-(1-benzothiophen-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-(1-benzothiophen-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid
• PubChem CID: 46899072
• Molecular Formula: C27H23N2O4PS2
• Molecular Weight: 534.60 g/mol
• Exact Mass: 534.08
• IUPAC Name: 2-[4-(1-benzothiophen-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid
• SMILES: COP(=O)(Nc1nc(-c2ccc(-c3cc4ccccc4s3)cc2)sc1C(=O)O)c1ccc(C)cc1C
• InChI: InChI=1S/C27H23N2O4PS2/c1-16-8-13-21(17(2)14-16)34(32,33-3)29-25-24(27(30)31)36-26(28-25)19-11-9-18(10-12-19)23-15-20-6-4-5-7-22(20)35-23/h4-15H,1-3H3,(H,29,32)(H,30,31)
• InChIKey: KXVCWJGGUHGOCT-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.60
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzothiophen-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid?

The IUPAC name of 2-[4-(1-benzothiophen-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid (CID 46899072) is 2-[4-(1-benzothiophen-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid.

What is the SMILES notation for 2-[4-(1-benzothiophen-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid?

The canonical SMILES for 2-[4-(1-benzothiophen-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid is COP(=O)(Nc1nc(-c2ccc(-c3cc4ccccc4s3)cc2)sc1C(=O)O)c1ccc(C)cc1C.

What is the InChIKey of 2-[4-(1-benzothiophen-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid?

The InChIKey is KXVCWJGGUHGOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N2O4PS2/c1-16-8-13-21(17(2)14-16)34(32,33-3)29-25-24(27(30)31)36-26(28-25)19-11-9-18(10-12-19)23-15-20-6-4-5-7-22(20)35-23/h4-15H,1-3H3,(H,29,32)(H,30,31).

What are the key properties of 2-[4-(1-benzothiophen-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid?

2-[4-(1-benzothiophen-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 534.60 g/mol, XLogP of 7.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1-benzothiophen-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 46899072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).