ethyl 3-(2-methoxy-2-oxoethyl)-2-(3-oxobenzo[f]chromene-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate

C27H20N2O7S — CID 3551841

IUPACethyl 3-(2-methoxy-2-oxoethyl)-2-(3-oxobenzo[f]chromene-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)s/c(=N/C(=O)c1cc3c(ccc4ccccc43)oc1=O)n2CC(=O)OC
InChIInChI=1S/C27H20N2O7S/c1-3-35-25(32)16-8-10-20-22(12-16)37-27(29(20)14-23(30)34-2)28-24(31)19-13-18-17-7-5-4-6-15(17)9-11-21(18)36-26(19)33/h4-13H,3,14H2,1-2H3/b28-27+
InChIKeyRRJPGZUMARBIRC-BYYHNAKLSA-N
MW516.53 g/mol
LogP4.05
Rot. Bonds5

About ethyl 3-(2-methoxy-2-oxoethyl)-2-(3-oxobenzo[f]chromene-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate

ethyl 3-(2-methoxy-2-oxoethyl)-2-(3-oxobenzo[f]chromene-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate (PubChem CID 3551841) has the molecular formula C27H20N2O7S and a molecular weight of 516.53 g/mol. Its IUPAC name is ethyl 3-(2-methoxy-2-oxoethyl)-2-(3-oxobenzo[f]chromene-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-methoxy-2-oxoethyl)-2-(3-oxobenzo[f]chromene-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate
PubChem CID3551841
Molecular FormulaC27H20N2O7S
Molecular Weight516.53 g/mol
Exact Mass516.10
IUPAC Nameethyl 3-(2-methoxy-2-oxoethyl)-2-(3-oxobenzo[f]chromene-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)s/c(=N/C(=O)c1cc3c(ccc4ccccc43)oc1=O)n2CC(=O)OC
InChIInChI=1S/C27H20N2O7S/c1-3-35-25(32)16-8-10-20-22(12-16)37-27(29(20)14-23(30)34-2)28-24(31)19-13-18-17-7-5-4-6-15(17)9-11-21(18)36-26(19)33/h4-13H,3,14H2,1-2H3/b28-27+
InChIKeyRRJPGZUMARBIRC-BYYHNAKLSA-N
XLogP4.05
TPSA117.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.53
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 3-(2-methoxy-2-oxoethyl)-2-(3-oxobenzo[f]chromene-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

methyl 2-[2-(2-oxochromene-3-carbonyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 16821958
ethyl 3-(2-methoxy-2-oxoethyl)-2-(2-thiophen-2-ylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 5216504
N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-oxobenzo[f]chromene-2-carboxamide
CID 4190272
ethyl 2-[6-methylsulfonyl-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4138059
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
ethyl 2-(2-chloro-4-fluorobenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 43940881
ethyl 3-(2-ethoxy-2-oxoethyl)-2-(2-naphthalen-1-ylacetyl)imino-1,3-benzothiazole-6-carboxylate
CID 5183881
ethyl 2-(4-ethylsulfonylbenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 41005253
ethyl 3-(2-methoxy-2-oxoethyl)-2-(3-phenylsulfanylpropanoylimino)-1,3-benzothiazole-6-carboxylate
CID 4189971
methyl 3-(2-methoxy-2-oxoethyl)-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 4070637
N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-oxobenzo[f]chromene-2-carboxamide
CID 3582438
N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)-3-oxobenzo[f]chromene-2-carboxamide
CID 4119279

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methoxy-2-oxoethyl)-2-(3-oxobenzo[f]chromene-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 3-(2-methoxy-2-oxoethyl)-2-(3-oxobenzo[f]chromene-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate (CID 3551841) is ethyl 3-(2-methoxy-2-oxoethyl)-2-(3-oxobenzo[f]chromene-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 3-(2-methoxy-2-oxoethyl)-2-(3-oxobenzo[f]chromene-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 3-(2-methoxy-2-oxoethyl)-2-(3-oxobenzo[f]chromene-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)s/c(=N/C(=O)c1cc3c(ccc4ccccc43)oc1=O)n2CC(=O)OC.
What is the InChIKey of ethyl 3-(2-methoxy-2-oxoethyl)-2-(3-oxobenzo[f]chromene-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate?
The InChIKey is RRJPGZUMARBIRC-BYYHNAKLSA-N. The full InChI is InChI=1S/C27H20N2O7S/c1-3-35-25(32)16-8-10-20-22(12-16)37-27(29(20)14-23(30)34-2)28-24(31)19-13-18-17-7-5-4-6-15(17)9-11-21(18)36-26(19)33/h4-13H,3,14H2,1-2H3/b28-27+.
What are the key properties of ethyl 3-(2-methoxy-2-oxoethyl)-2-(3-oxobenzo[f]chromene-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate?
ethyl 3-(2-methoxy-2-oxoethyl)-2-(3-oxobenzo[f]chromene-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 516.53 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methoxy-2-oxoethyl)-2-(3-oxobenzo[f]chromene-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 3551841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).