ethyl 2-[4,6-dimethyl-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

C23H20N2O5S — CID 41204103

IUPACethyl 2-[4,6-dimethyl-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cc3ccccc3oc2=O)sc2cc(C)cc(C)c21
InChIInChI=1S/C23H20N2O5S/c1-4-29-19(26)12-25-20-14(3)9-13(2)10-18(20)31-23(25)24-21(27)16-11-15-7-5-6-8-17(15)30-22(16)28/h5-11H,4,12H2,1-3H3/b24-23-
InChIKeyCSIFASRYPOOTST-VHXPQNKSSA-N
MW436.49 g/mol
LogP3.73
Rot. Bonds4

About ethyl 2-[4,6-dimethyl-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[4,6-dimethyl-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 41204103) has the molecular formula C23H20N2O5S and a molecular weight of 436.49 g/mol. Its IUPAC name is ethyl 2-[4,6-dimethyl-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4,6-dimethyl-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID41204103
Molecular FormulaC23H20N2O5S
Molecular Weight436.49 g/mol
Exact Mass436.11
IUPAC Nameethyl 2-[4,6-dimethyl-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cc3ccccc3oc2=O)sc2cc(C)cc(C)c21
InChIInChI=1S/C23H20N2O5S/c1-4-29-19(26)12-25-20-14(3)9-13(2)10-18(20)31-23(25)24-21(27)16-11-15-7-5-6-8-17(15)30-22(16)28/h5-11H,4,12H2,1-3H3/b24-23-
InChIKeyCSIFASRYPOOTST-VHXPQNKSSA-N
XLogP3.73
TPSA90.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide
CID 43946229
N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide
CID 40885271
ethyl 2-[6-methylsulfonyl-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4138059
methyl 2-[4,6-dichloro-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204819
N-[3-(2-methoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-oxobenzo[f]chromene-2-carboxamide
CID 40888246
ethyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41204117
methyl 2-[4,6-dimethyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204916
ethyl 2-[4,6-dimethyl-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 7153512
N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide
CID 43984493
ethyl 2-[4,6-dimethyl-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204134
methyl 2-[2-(2-oxochromene-3-carbonyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 16821958
ethyl 2-[4,6-dimethyl-2-(2-methylquinoline-6-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204509

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,6-dimethyl-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[4,6-dimethyl-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (CID 41204103) is ethyl 2-[4,6-dimethyl-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4,6-dimethyl-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[4,6-dimethyl-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2cc3ccccc3oc2=O)sc2cc(C)cc(C)c21.
What is the InChIKey of ethyl 2-[4,6-dimethyl-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is CSIFASRYPOOTST-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H20N2O5S/c1-4-29-19(26)12-25-20-14(3)9-13(2)10-18(20)31-23(25)24-21(27)16-11-15-7-5-6-8-17(15)30-22(16)28/h5-11H,4,12H2,1-3H3/b24-23-.
What are the key properties of ethyl 2-[4,6-dimethyl-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[4,6-dimethyl-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 436.49 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4,6-dimethyl-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41204103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).