ethyl 8-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2,7-dioxochromene-3-carboxylate

C22H17NO5S — CID 102136846

IUPACethyl 8-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2,7-dioxochromene-3-carboxylate
SMILESCCOC(=O)c1cc2c(oc1=O)C(=CC=C1Sc3ccccc3N1C)C(=O)C=C2
InChIInChI=1S/C22H17NO5S/c1-3-27-21(25)15-12-13-8-10-17(24)14(20(13)28-22(15)26)9-11-19-23(2)16-6-4-5-7-18(16)29-19/h4-12H,3H2,1-2H3
InChIKeyKAIANTAAPSZCSL-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.88
Rot. Bonds3

About ethyl 8-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2,7-dioxochromene-3-carboxylate

ethyl 8-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2,7-dioxochromene-3-carboxylate (PubChem CID 102136846) has the molecular formula C22H17NO5S and a molecular weight of 407.45 g/mol. Its IUPAC name is ethyl 8-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2,7-dioxochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2,7-dioxochromene-3-carboxylate
PubChem CID102136846
Molecular FormulaC22H17NO5S
Molecular Weight407.45 g/mol
Exact Mass407.08
IUPAC Nameethyl 8-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2,7-dioxochromene-3-carboxylate
SMILESCCOC(=O)c1cc2c(oc1=O)C(=CC=C1Sc3ccccc3N1C)C(=O)C=C2
InChIInChI=1S/C22H17NO5S/c1-3-27-21(25)15-12-13-8-10-17(24)14(20(13)28-22(15)26)9-11-19-23(2)16-6-4-5-7-18(16)29-19/h4-12H,3H2,1-2H3
InChIKeyKAIANTAAPSZCSL-UHFFFAOYSA-N
XLogP3.88
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2,7-dioxochromene-3-carboxylate?
The IUPAC name of ethyl 8-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2,7-dioxochromene-3-carboxylate (CID 102136846) is ethyl 8-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2,7-dioxochromene-3-carboxylate.
What is the SMILES notation for ethyl 8-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2,7-dioxochromene-3-carboxylate?
The canonical SMILES for ethyl 8-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2,7-dioxochromene-3-carboxylate is CCOC(=O)c1cc2c(oc1=O)C(=CC=C1Sc3ccccc3N1C)C(=O)C=C2.
What is the InChIKey of ethyl 8-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2,7-dioxochromene-3-carboxylate?
The InChIKey is KAIANTAAPSZCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO5S/c1-3-27-21(25)15-12-13-8-10-17(24)14(20(13)28-22(15)26)9-11-19-23(2)16-6-4-5-7-18(16)29-19/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 8-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2,7-dioxochromene-3-carboxylate?
ethyl 8-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2,7-dioxochromene-3-carboxylate has a molecular weight of 407.45 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2,7-dioxochromene-3-carboxylate is sourced from PubChem (CID 102136846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).