2-[3-(1,3-benzothiazol-2-yl)-7-ethyl-10,10-dimethyl-2-oxo-8,9-dihydropyrano[2,3-f]quinolin-4-yl]benzoic acid

C30H26N2O4S — CID 153290343

IUPAC2-[3-(1,3-benzothiazol-2-yl)-7-ethyl-10,10-dimethyl-2-oxo-8,9-dihydropyrano[2,3-f]quinolin-4-yl]benzoic acid
SMILESCCN1CCC(C)(C)c2c1ccc1c(-c3ccccc3C(=O)O)c(-c3nc4ccccc4s3)c(=O)oc21
InChIInChI=1S/C30H26N2O4S/c1-4-32-16-15-30(2,3)25-21(32)14-13-19-23(17-9-5-6-10-18(17)28(33)34)24(29(35)36-26(19)25)27-31-20-11-7-8-12-22(20)37-27/h5-14H,4,15-16H2,1-3H3,(H,33,34)
InChIKeyMKBHGCWOILIHMO-UHFFFAOYSA-N
MW510.62 g/mol
LogP6.94
Rot. Bonds4

About 2-[3-(1,3-benzothiazol-2-yl)-7-ethyl-10,10-dimethyl-2-oxo-8,9-dihydropyrano[2,3-f]quinolin-4-yl]benzoic acid

2-[3-(1,3-benzothiazol-2-yl)-7-ethyl-10,10-dimethyl-2-oxo-8,9-dihydropyrano[2,3-f]quinolin-4-yl]benzoic acid (PubChem CID 153290343) has the molecular formula C30H26N2O4S and a molecular weight of 510.62 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)-7-ethyl-10,10-dimethyl-2-oxo-8,9-dihydropyrano[2,3-f]quinolin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-yl)-7-ethyl-10,10-dimethyl-2-oxo-8,9-dihydropyrano[2,3-f]quinolin-4-yl]benzoic acid
PubChem CID153290343
Molecular FormulaC30H26N2O4S
Molecular Weight510.62 g/mol
Exact Mass510.16
IUPAC Name2-[3-(1,3-benzothiazol-2-yl)-7-ethyl-10,10-dimethyl-2-oxo-8,9-dihydropyrano[2,3-f]quinolin-4-yl]benzoic acid
SMILESCCN1CCC(C)(C)c2c1ccc1c(-c3ccccc3C(=O)O)c(-c3nc4ccccc4s3)c(=O)oc21
InChIInChI=1S/C30H26N2O4S/c1-4-32-16-15-30(2,3)25-21(32)14-13-19-23(17-9-5-6-10-18(17)28(33)34)24(29(35)36-26(19)25)27-31-20-11-7-8-12-22(20)37-27/h5-14H,4,15-16H2,1-3H3,(H,33,34)
InChIKeyMKBHGCWOILIHMO-UHFFFAOYSA-N
XLogP6.94
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.62
LogP ≤ 56.94
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-ethyl-10,10-dimethyl-2-oxo-8,9-dihydropyrano[2,3-f]quinolin-4-yl]benzoic acid?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-7-ethyl-10,10-dimethyl-2-oxo-8,9-dihydropyrano[2,3-f]quinolin-4-yl]benzoic acid (CID 153290343) is 2-[3-(1,3-benzothiazol-2-yl)-7-ethyl-10,10-dimethyl-2-oxo-8,9-dihydropyrano[2,3-f]quinolin-4-yl]benzoic acid.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)-7-ethyl-10,10-dimethyl-2-oxo-8,9-dihydropyrano[2,3-f]quinolin-4-yl]benzoic acid?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)-7-ethyl-10,10-dimethyl-2-oxo-8,9-dihydropyrano[2,3-f]quinolin-4-yl]benzoic acid is CCN1CCC(C)(C)c2c1ccc1c(-c3ccccc3C(=O)O)c(-c3nc4ccccc4s3)c(=O)oc21.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)-7-ethyl-10,10-dimethyl-2-oxo-8,9-dihydropyrano[2,3-f]quinolin-4-yl]benzoic acid?
The InChIKey is MKBHGCWOILIHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O4S/c1-4-32-16-15-30(2,3)25-21(32)14-13-19-23(17-9-5-6-10-18(17)28(33)34)24(29(35)36-26(19)25)27-31-20-11-7-8-12-22(20)37-27/h5-14H,4,15-16H2,1-3H3,(H,33,34).
What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)-7-ethyl-10,10-dimethyl-2-oxo-8,9-dihydropyrano[2,3-f]quinolin-4-yl]benzoic acid?
2-[3-(1,3-benzothiazol-2-yl)-7-ethyl-10,10-dimethyl-2-oxo-8,9-dihydropyrano[2,3-f]quinolin-4-yl]benzoic acid has a molecular weight of 510.62 g/mol, XLogP of 6.94, 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-ethyl-10,10-dimethyl-2-oxo-8,9-dihydropyrano[2,3-f]quinolin-4-yl]benzoic acid is sourced from PubChem (CID 153290343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).