N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-oxochromene-3-carboxamide

C23H22N2O5S — CID 4185680

IUPACN-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-oxochromene-3-carboxamide
SMILESCCOCCn1/c(=N/C(=O)c2coc3ccccc3c2=O)sc2cc(OCC)ccc21
InChIInChI=1S/C23H22N2O5S/c1-3-28-12-11-25-18-10-9-15(29-4-2)13-20(18)31-23(25)24-22(27)17-14-30-19-8-6-5-7-16(19)21(17)26/h5-10,13-14H,3-4,11-12H2,1-2H3/b24-23-
InChIKeyLNXJXWJSVWARLS-VHXPQNKSSA-N
MW438.51 g/mol
LogP3.99
Rot. Bonds7

About N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-oxochromene-3-carboxamide

N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-oxochromene-3-carboxamide (PubChem CID 4185680) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-oxochromene-3-carboxamide
PubChem CID4185680
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC NameN-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-oxochromene-3-carboxamide
SMILESCCOCCn1/c(=N/C(=O)c2coc3ccccc3c2=O)sc2cc(OCC)ccc21
InChIInChI=1S/C23H22N2O5S/c1-3-28-12-11-25-18-10-9-15(29-4-2)13-20(18)31-23(25)24-22(27)17-14-30-19-8-6-5-7-16(19)21(17)26/h5-10,13-14H,3-4,11-12H2,1-2H3/b24-23-
InChIKeyLNXJXWJSVWARLS-VHXPQNKSSA-N
XLogP3.99
TPSA83.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-oxochromene-3-carboxamide
CID 4106125
N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methoxybenzamide
CID 4105205
4-oxo-N-(3-propyl-1,3-benzothiazol-2-ylidene)chromene-3-carboxamide
CID 7540518
N-(5,6-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide
CID 41134445
N-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide
CID 4106571
N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide
CID 5068215
N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-fluorobenzamide
CID 4247343
4-butoxy-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 5189278
N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide
CID 4085221
N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide
CID 43979320
N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide
CID 43984493
methyl 2-[6-fluoro-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4296613

Frequently Asked Questions

What is the IUPAC name of N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-oxochromene-3-carboxamide?
The IUPAC name of N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-oxochromene-3-carboxamide (CID 4185680) is N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-oxochromene-3-carboxamide.
What is the SMILES notation for N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-oxochromene-3-carboxamide?
The canonical SMILES for N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-oxochromene-3-carboxamide is CCOCCn1/c(=N/C(=O)c2coc3ccccc3c2=O)sc2cc(OCC)ccc21.
What is the InChIKey of N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-oxochromene-3-carboxamide?
The InChIKey is LNXJXWJSVWARLS-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-3-28-12-11-25-18-10-9-15(29-4-2)13-20(18)31-23(25)24-22(27)17-14-30-19-8-6-5-7-16(19)21(17)26/h5-10,13-14H,3-4,11-12H2,1-2H3/b24-23-.
What are the key properties of N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-oxochromene-3-carboxamide?
N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-oxochromene-3-carboxamide has a molecular weight of 438.51 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-oxochromene-3-carboxamide is sourced from PubChem (CID 4185680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).