ethyl 2-[6-methylsulfonyl-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

C22H18N2O7S2 — CID 4138059

IUPACethyl 2-[6-methylsulfonyl-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cc3ccccc3oc2=O)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C22H18N2O7S2/c1-3-30-19(25)12-24-16-9-8-14(33(2,28)29)11-18(16)32-22(24)23-20(26)15-10-13-6-4-5-7-17(13)31-21(15)27/h4-11H,3,12H2,1-2H3/b23-22-
InChIKeyMDKKLQSTFPBTTN-FCQUAONHSA-N
MW486.53 g/mol
LogP2.52
Rot. Bonds5

About ethyl 2-[6-methylsulfonyl-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[6-methylsulfonyl-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 4138059) has the molecular formula C22H18N2O7S2 and a molecular weight of 486.53 g/mol. Its IUPAC name is ethyl 2-[6-methylsulfonyl-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-methylsulfonyl-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID4138059
Molecular FormulaC22H18N2O7S2
Molecular Weight486.53 g/mol
Exact Mass486.06
IUPAC Nameethyl 2-[6-methylsulfonyl-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cc3ccccc3oc2=O)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C22H18N2O7S2/c1-3-30-19(25)12-24-16-9-8-14(33(2,28)29)11-18(16)32-22(24)23-20(26)15-10-13-6-4-5-7-17(13)31-21(15)27/h4-11H,3,12H2,1-2H3/b23-22-
InChIKeyMDKKLQSTFPBTTN-FCQUAONHSA-N
XLogP2.52
TPSA125.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4,6-dimethyl-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204103
methyl 2-[2-(2-oxochromene-3-carbonyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 16821958
ethyl 2-[6-methylsulfonyl-2-(2-naphthalen-2-ylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16849582
ethyl 2-(2-butanoylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)acetate
CID 5016921
ethyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 3383918
N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)-3-oxobenzo[f]chromene-2-carboxamide
CID 4119279
N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide
CID 43984493
ethyl 2-[2-[4-(dimethylamino)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 4227689
ethyl 3-(2-methoxy-2-oxoethyl)-2-(3-oxobenzo[f]chromene-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 3551841
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-oxochromene-3-carboxamide
CID 4625675
ethyl 2-[2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 4258450
N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide
CID 43984891

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-methylsulfonyl-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[6-methylsulfonyl-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (CID 4138059) is ethyl 2-[6-methylsulfonyl-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-methylsulfonyl-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-methylsulfonyl-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2cc3ccccc3oc2=O)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of ethyl 2-[6-methylsulfonyl-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is MDKKLQSTFPBTTN-FCQUAONHSA-N. The full InChI is InChI=1S/C22H18N2O7S2/c1-3-30-19(25)12-24-16-9-8-14(33(2,28)29)11-18(16)32-22(24)23-20(26)15-10-13-6-4-5-7-17(13)31-21(15)27/h4-11H,3,12H2,1-2H3/b23-22-.
What are the key properties of ethyl 2-[6-methylsulfonyl-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[6-methylsulfonyl-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 486.53 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-methylsulfonyl-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4138059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).