2-(2-methoxyethoxy)ethyl 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate

C26H28N2O6S — CID 170841929

IUPAC2-(2-methoxyethoxy)ethyl 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate
SMILESCCN(CC)c1ccc2c(C(=O)OCCOCCOC)c(-c3nc4ccccc4s3)c(=O)oc2c1
InChIInChI=1S/C26H28N2O6S/c1-4-28(5-2)17-10-11-18-20(16-17)34-26(30)23(24-27-19-8-6-7-9-21(19)35-24)22(18)25(29)33-15-14-32-13-12-31-3/h6-11,16H,4-5,12-15H2,1-3H3
InChIKeyXARCTBKSZCJXNO-UHFFFAOYSA-N
MW496.59 g/mol
LogP4.74
Rot. Bonds11

About 2-(2-methoxyethoxy)ethyl 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate

2-(2-methoxyethoxy)ethyl 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate (PubChem CID 170841929) has the molecular formula C26H28N2O6S and a molecular weight of 496.59 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)ethyl 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate.

Molecular Properties

Compound Name2-(2-methoxyethoxy)ethyl 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate
PubChem CID170841929
Molecular FormulaC26H28N2O6S
Molecular Weight496.59 g/mol
Exact Mass496.17
IUPAC Name2-(2-methoxyethoxy)ethyl 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate
SMILESCCN(CC)c1ccc2c(C(=O)OCCOCCOC)c(-c3nc4ccccc4s3)c(=O)oc2c1
InChIInChI=1S/C26H28N2O6S/c1-4-28(5-2)17-10-11-18-20(16-17)34-26(30)23(24-27-19-8-6-7-9-21(19)35-24)22(18)25(29)33-15-14-32-13-12-31-3/h6-11,16H,4-5,12-15H2,1-3H3
InChIKeyXARCTBKSZCJXNO-UHFFFAOYSA-N
XLogP4.74
TPSA91.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)ethyl 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate?
The IUPAC name of 2-(2-methoxyethoxy)ethyl 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate (CID 170841929) is 2-(2-methoxyethoxy)ethyl 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate.
What is the SMILES notation for 2-(2-methoxyethoxy)ethyl 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate?
The canonical SMILES for 2-(2-methoxyethoxy)ethyl 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate is CCN(CC)c1ccc2c(C(=O)OCCOCCOC)c(-c3nc4ccccc4s3)c(=O)oc2c1.
What is the InChIKey of 2-(2-methoxyethoxy)ethyl 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate?
The InChIKey is XARCTBKSZCJXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6S/c1-4-28(5-2)17-10-11-18-20(16-17)34-26(30)23(24-27-19-8-6-7-9-21(19)35-24)22(18)25(29)33-15-14-32-13-12-31-3/h6-11,16H,4-5,12-15H2,1-3H3.
What are the key properties of 2-(2-methoxyethoxy)ethyl 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate?
2-(2-methoxyethoxy)ethyl 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate has a molecular weight of 496.59 g/mol, XLogP of 4.74, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxy)ethyl 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate is sourced from PubChem (CID 170841929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).