2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]benzoic acid

C25H18N2O4S — CID 134391386

IUPAC2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]benzoic acid
SMILESCN(C)c1ccc2c(-c3ccccc3C(=O)O)c(-c3nc4ccccc4s3)c(=O)oc2c1
InChIInChI=1S/C25H18N2O4S/c1-27(2)14-11-12-17-19(13-14)31-25(30)22(23-26-18-9-5-6-10-20(18)32-23)21(17)15-7-3-4-8-16(15)24(28)29/h3-13H,1-2H3,(H,28,29)
InChIKeyHDILZJCYXAXCDE-UHFFFAOYSA-N
MW442.50 g/mol
LogP5.50
Rot. Bonds4

About 2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]benzoic acid

2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]benzoic acid (PubChem CID 134391386) has the molecular formula C25H18N2O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]benzoic acid
PubChem CID134391386
Molecular FormulaC25H18N2O4S
Molecular Weight442.50 g/mol
Exact Mass442.10
IUPAC Name2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]benzoic acid
SMILESCN(C)c1ccc2c(-c3ccccc3C(=O)O)c(-c3nc4ccccc4s3)c(=O)oc2c1
InChIInChI=1S/C25H18N2O4S/c1-27(2)14-11-12-17-19(13-14)31-25(30)22(23-26-18-9-5-6-10-20(18)32-23)21(17)15-7-3-4-8-16(15)24(28)29/h3-13H,1-2H3,(H,28,29)
InChIKeyHDILZJCYXAXCDE-UHFFFAOYSA-N
XLogP5.50
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.50
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]benzoic acid?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]benzoic acid (CID 134391386) is 2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]benzoic acid.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]benzoic acid?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]benzoic acid is CN(C)c1ccc2c(-c3ccccc3C(=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]benzoic acid?
The InChIKey is HDILZJCYXAXCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O4S/c1-27(2)14-11-12-17-19(13-14)31-25(30)22(23-26-18-9-5-6-10-20(18)32-23)21(17)15-7-3-4-8-16(15)24(28)29/h3-13H,1-2H3,(H,28,29).
What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]benzoic acid?
2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]benzoic acid has a molecular weight of 442.50 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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]benzoic acid is sourced from PubChem (CID 134391386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).