N-[3-(2-methoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-oxobenzo[f]chromene-2-carboxamide

C26H22N2O4S — CID 40888246

IUPACN-[3-(2-methoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-oxobenzo[f]chromene-2-carboxamide
SMILESCOCCn1/c(=N/C(=O)c2cc3c(ccc4ccccc43)oc2=O)sc2cc(C)cc(C)c21
InChIInChI=1S/C26H22N2O4S/c1-15-12-16(2)23-22(13-15)33-26(28(23)10-11-31-3)27-24(29)20-14-19-18-7-5-4-6-17(18)8-9-21(19)32-25(20)30/h4-9,12-14H,10-11H2,1-3H3/b27-26-
InChIKeyHGIPQESNFMZWCI-RQZHXJHFSA-N
MW458.54 g/mol
LogP4.97
Rot. Bonds4

About N-[3-(2-methoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-oxobenzo[f]chromene-2-carboxamide

N-[3-(2-methoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-oxobenzo[f]chromene-2-carboxamide (PubChem CID 40888246) has the molecular formula C26H22N2O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is N-[3-(2-methoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-oxobenzo[f]chromene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-methoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-oxobenzo[f]chromene-2-carboxamide
PubChem CID40888246
Molecular FormulaC26H22N2O4S
Molecular Weight458.54 g/mol
Exact Mass458.13
IUPAC NameN-[3-(2-methoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-oxobenzo[f]chromene-2-carboxamide
SMILESCOCCn1/c(=N/C(=O)c2cc3c(ccc4ccccc43)oc2=O)sc2cc(C)cc(C)c21
InChIInChI=1S/C26H22N2O4S/c1-15-12-16(2)23-22(13-15)33-26(28(23)10-11-31-3)27-24(29)20-14-19-18-7-5-4-6-17(18)8-9-21(19)32-25(20)30/h4-9,12-14H,10-11H2,1-3H3/b27-26-
InChIKeyHGIPQESNFMZWCI-RQZHXJHFSA-N
XLogP4.97
TPSA73.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-oxobenzo[f]chromene-2-carboxamide
CID 4190272
N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide
CID 43946229
ethyl 2-[4,6-dimethyl-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204103
N-[3-(2-methoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]acetamide
CID 7152867
methyl 3-[2-(3-oxobenzo[f]chromene-2-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
CID 41136301
3,4,5-trimethoxy-N-[3-(2-methoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 40886408
N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)-3-oxobenzo[f]chromene-2-carboxamide
CID 4119279
ethyl 3-(2-methoxy-2-oxoethyl)-2-(3-oxobenzo[f]chromene-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 3551841
N-[3-(2-methoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide
CID 7152940
N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-oxobenzo[f]chromene-2-carboxamide
CID 3582438
N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide
CID 40885271
3-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-methoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 40886638

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-oxobenzo[f]chromene-2-carboxamide?
The IUPAC name of N-[3-(2-methoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-oxobenzo[f]chromene-2-carboxamide (CID 40888246) is N-[3-(2-methoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-oxobenzo[f]chromene-2-carboxamide.
What is the SMILES notation for N-[3-(2-methoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-oxobenzo[f]chromene-2-carboxamide?
The canonical SMILES for N-[3-(2-methoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-oxobenzo[f]chromene-2-carboxamide is COCCn1/c(=N/C(=O)c2cc3c(ccc4ccccc43)oc2=O)sc2cc(C)cc(C)c21.
What is the InChIKey of N-[3-(2-methoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-oxobenzo[f]chromene-2-carboxamide?
The InChIKey is HGIPQESNFMZWCI-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H22N2O4S/c1-15-12-16(2)23-22(13-15)33-26(28(23)10-11-31-3)27-24(29)20-14-19-18-7-5-4-6-17(18)8-9-21(19)32-25(20)30/h4-9,12-14H,10-11H2,1-3H3/b27-26-.
What are the key properties of N-[3-(2-methoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-oxobenzo[f]chromene-2-carboxamide?
N-[3-(2-methoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-oxobenzo[f]chromene-2-carboxamide has a molecular weight of 458.54 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-oxobenzo[f]chromene-2-carboxamide is sourced from PubChem (CID 40888246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).