2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]-5-[[4-(2-carboxybenzoyl)-3-hydroxy-N-methylanilino]methyl]benzoic acid

C41H31N3O8S — CID 134393736

About 2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]-5-[[4-(2-carboxybenzoyl)-3-hydroxy-N-methylanilino]methyl]benzoic acid

2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]-5-[[4-(2-carboxybenzoyl)-3-hydroxy-N-methylanilino]methyl]benzoic acid (PubChem CID 134393736) has the molecular formula C41H31N3O8S and a molecular weight of 725.78 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]-5-[[4-(2-carboxybenzoyl)-3-hydroxy-N-methylanilino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]-5-[[4-(2-carboxybenzoyl)-3-hydroxy-N-methylanilino]methyl]benzoic acid
• PubChem CID: 134393736
• Molecular Formula: C41H31N3O8S
• Molecular Weight: 725.78 g/mol
• Exact Mass: 725.18
• IUPAC Name: 2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]-5-[[4-(2-carboxybenzoyl)-3-hydroxy-N-methylanilino]methyl]benzoic acid
• SMILES: CN(C)c1ccc2c(-c3ccc(CN(C)c4ccc(C(=O)c5ccccc5C(=O)O)c(O)c4)cc3C(=O)O)c(-c3nc4ccccc4s3)c(=O)oc2c1
• InChI: InChI=1S/C41H31N3O8S/c1-43(2)23-13-17-29-33(20-23)52-41(51)36(38-42-31-10-6-7-11-34(31)53-38)35(29)25-15-12-22(18-30(25)40(49)50)21-44(3)24-14-16-28(32(45)19-24)37(46)26-8-4-5-9-27(26)39(47)48/h4-20,45H,21H2,1-3H3,(H,47,48)(H,49,50)
• InChIKey: QKCFWFXGJIOKGA-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 161.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.78
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]-5-[[4-(2-carboxybenzoyl)-3-hydroxy-N-methylanilino]methyl]benzoic acid?

The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]-5-[[4-(2-carboxybenzoyl)-3-hydroxy-N-methylanilino]methyl]benzoic acid (CID 134393736) is 2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]-5-[[4-(2-carboxybenzoyl)-3-hydroxy-N-methylanilino]methyl]benzoic acid.

What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]-5-[[4-(2-carboxybenzoyl)-3-hydroxy-N-methylanilino]methyl]benzoic acid?

The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]-5-[[4-(2-carboxybenzoyl)-3-hydroxy-N-methylanilino]methyl]benzoic acid is CN(C)c1ccc2c(-c3ccc(CN(C)c4ccc(C(=O)c5ccccc5C(=O)O)c(O)c4)cc3C(=O)O)c(-c3nc4ccccc4s3)c(=O)oc2c1.

What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]-5-[[4-(2-carboxybenzoyl)-3-hydroxy-N-methylanilino]methyl]benzoic acid?

The InChIKey is QKCFWFXGJIOKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31N3O8S/c1-43(2)23-13-17-29-33(20-23)52-41(51)36(38-42-31-10-6-7-11-34(31)53-38)35(29)25-15-12-22(18-30(25)40(49)50)21-44(3)24-14-16-28(32(45)19-24)37(46)26-8-4-5-9-27(26)39(47)48/h4-20,45H,21H2,1-3H3,(H,47,48)(H,49,50).

What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]-5-[[4-(2-carboxybenzoyl)-3-hydroxy-N-methylanilino]methyl]benzoic acid?

2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]-5-[[4-(2-carboxybenzoyl)-3-hydroxy-N-methylanilino]methyl]benzoic acid has a molecular weight of 725.78 g/mol, XLogP of 7.77, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]-5-[[4-(2-carboxybenzoyl)-3-hydroxy-N-methylanilino]methyl]benzoic acid is sourced from PubChem (CID 134393736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).