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

C27H22N2O4S — CID 134391385

IUPAC2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]benzoic acid
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c(-c3nc4ccccc4s3)c(=O)oc2c1
InChIInChI=1S/C27H22N2O4S/c1-3-29(4-2)16-13-14-19-21(15-16)33-27(32)24(25-28-20-11-7-8-12-22(20)34-25)23(19)17-9-5-6-10-18(17)26(30)31/h5-15H,3-4H2,1-2H3,(H,30,31)
InChIKeyZGPRTTNWMOHMCA-UHFFFAOYSA-N
MW470.55 g/mol
LogP6.28
Rot. Bonds6

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

2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]benzoic acid (PubChem CID 134391385) has the molecular formula C27H22N2O4S and a molecular weight of 470.55 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]benzoic acid
PubChem CID134391385
Molecular FormulaC27H22N2O4S
Molecular Weight470.55 g/mol
Exact Mass470.13
IUPAC Name2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]benzoic acid
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c(-c3nc4ccccc4s3)c(=O)oc2c1
InChIInChI=1S/C27H22N2O4S/c1-3-29(4-2)16-13-14-19-21(15-16)33-27(32)24(25-28-20-11-7-8-12-22(20)34-25)23(19)17-9-5-6-10-18(17)26(30)31/h5-15H,3-4H2,1-2H3,(H,30,31)
InChIKeyZGPRTTNWMOHMCA-UHFFFAOYSA-N
XLogP6.28
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 56.28
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-(diethylamino)-2-oxochromen-4-yl]benzoic acid?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]benzoic acid (CID 134391385) is 2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]benzoic acid.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]benzoic acid?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]benzoic acid is CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c(-c3nc4ccccc4s3)c(=O)oc2c1.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]benzoic acid?
The InChIKey is ZGPRTTNWMOHMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O4S/c1-3-29(4-2)16-13-14-19-21(15-16)33-27(32)24(25-28-20-11-7-8-12-22(20)34-25)23(19)17-9-5-6-10-18(17)26(30)31/h5-15H,3-4H2,1-2H3,(H,30,31).
What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]benzoic acid?
2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]benzoic acid has a molecular weight of 470.55 g/mol, XLogP of 6.28, 6 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-(diethylamino)-2-oxochromen-4-yl]benzoic acid is sourced from PubChem (CID 134391385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).