(2,6-dimethoxyphenyl) 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate

C29H26N2O6S — CID 87516961

IUPAC(2,6-dimethoxyphenyl) 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate
SMILESCCN(CC)c1ccc2c(C(=O)Oc3c(OC)cccc3OC)c(-c3nc4ccccc4s3)c(=O)oc2c1
InChIInChI=1S/C29H26N2O6S/c1-5-31(6-2)17-14-15-18-22(16-17)36-29(33)25(27-30-19-10-7-8-13-23(19)38-27)24(18)28(32)37-26-20(34-3)11-9-12-21(26)35-4/h7-16H,5-6H2,1-4H3
InChIKeySEENIBLVYGHIHR-UHFFFAOYSA-N
MW530.60 g/mol
LogP6.15
Rot. Bonds8

About (2,6-dimethoxyphenyl) 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate

(2,6-dimethoxyphenyl) 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate (PubChem CID 87516961) has the molecular formula C29H26N2O6S and a molecular weight of 530.60 g/mol. Its IUPAC name is (2,6-dimethoxyphenyl) 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate.

Molecular Properties

Compound Name(2,6-dimethoxyphenyl) 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate
PubChem CID87516961
Molecular FormulaC29H26N2O6S
Molecular Weight530.60 g/mol
Exact Mass530.15
IUPAC Name(2,6-dimethoxyphenyl) 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate
SMILESCCN(CC)c1ccc2c(C(=O)Oc3c(OC)cccc3OC)c(-c3nc4ccccc4s3)c(=O)oc2c1
InChIInChI=1S/C29H26N2O6S/c1-5-31(6-2)17-14-15-18-22(16-17)36-29(33)25(27-30-19-10-7-8-13-23(19)38-27)24(18)28(32)37-26-20(34-3)11-9-12-21(26)35-4/h7-16H,5-6H2,1-4H3
InChIKeySEENIBLVYGHIHR-UHFFFAOYSA-N
XLogP6.15
TPSA91.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.60
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethoxyphenyl) 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate?
The IUPAC name of (2,6-dimethoxyphenyl) 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate (CID 87516961) is (2,6-dimethoxyphenyl) 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate.
What is the SMILES notation for (2,6-dimethoxyphenyl) 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate?
The canonical SMILES for (2,6-dimethoxyphenyl) 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate is CCN(CC)c1ccc2c(C(=O)Oc3c(OC)cccc3OC)c(-c3nc4ccccc4s3)c(=O)oc2c1.
What is the InChIKey of (2,6-dimethoxyphenyl) 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate?
The InChIKey is SEENIBLVYGHIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O6S/c1-5-31(6-2)17-14-15-18-22(16-17)36-29(33)25(27-30-19-10-7-8-13-23(19)38-27)24(18)28(32)37-26-20(34-3)11-9-12-21(26)35-4/h7-16H,5-6H2,1-4H3.
What are the key properties of (2,6-dimethoxyphenyl) 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate?
(2,6-dimethoxyphenyl) 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate has a molecular weight of 530.60 g/mol, XLogP of 6.15, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethoxyphenyl) 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate is sourced from PubChem (CID 87516961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).