(3E)-3-[(1,3-benzothiazol-2-ylamino)methylidene]-2-ethoxy-6-methylchromen-4-one

C20H18N2O3S — CID 3006215

IUPAC(3E)-3-[(1,3-benzothiazol-2-ylamino)methylidene]-2-ethoxy-6-methylchromen-4-one
SMILESCCOC1Oc2ccc(C)cc2C(=O)/C1=C/Nc1nc2ccccc2s1
InChIInChI=1S/C20H18N2O3S/c1-3-24-19-14(18(23)13-10-12(2)8-9-16(13)25-19)11-21-20-22-15-6-4-5-7-17(15)26-20/h4-11,19H,3H2,1-2H3,(H,21,22)/b14-11-
InChIKeySUGHYZAZXKUNLF-KAMYIIQDSA-N
MW366.44 g/mol
LogP4.54
Rot. Bonds4

About (3E)-3-[(1,3-benzothiazol-2-ylamino)methylidene]-2-ethoxy-6-methylchromen-4-one

(3E)-3-[(1,3-benzothiazol-2-ylamino)methylidene]-2-ethoxy-6-methylchromen-4-one (PubChem CID 3006215) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is (3E)-3-[(1,3-benzothiazol-2-ylamino)methylidene]-2-ethoxy-6-methylchromen-4-one.

Molecular Properties

Compound Name(3E)-3-[(1,3-benzothiazol-2-ylamino)methylidene]-2-ethoxy-6-methylchromen-4-one
PubChem CID3006215
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name(3E)-3-[(1,3-benzothiazol-2-ylamino)methylidene]-2-ethoxy-6-methylchromen-4-one
SMILESCCOC1Oc2ccc(C)cc2C(=O)/C1=C/Nc1nc2ccccc2s1
InChIInChI=1S/C20H18N2O3S/c1-3-24-19-14(18(23)13-10-12(2)8-9-16(13)25-19)11-21-20-22-15-6-4-5-7-17(15)26-20/h4-11,19H,3H2,1-2H3,(H,21,22)/b14-11-
InChIKeySUGHYZAZXKUNLF-KAMYIIQDSA-N
XLogP4.54
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (3E)-3-[(1,3-benzothiazol-2-ylamino)methylidene]-2-ethoxy-6-methylchromen-4-one?
The IUPAC name of (3E)-3-[(1,3-benzothiazol-2-ylamino)methylidene]-2-ethoxy-6-methylchromen-4-one (CID 3006215) is (3E)-3-[(1,3-benzothiazol-2-ylamino)methylidene]-2-ethoxy-6-methylchromen-4-one.
What is the SMILES notation for (3E)-3-[(1,3-benzothiazol-2-ylamino)methylidene]-2-ethoxy-6-methylchromen-4-one?
The canonical SMILES for (3E)-3-[(1,3-benzothiazol-2-ylamino)methylidene]-2-ethoxy-6-methylchromen-4-one is CCOC1Oc2ccc(C)cc2C(=O)/C1=C/Nc1nc2ccccc2s1.
What is the InChIKey of (3E)-3-[(1,3-benzothiazol-2-ylamino)methylidene]-2-ethoxy-6-methylchromen-4-one?
The InChIKey is SUGHYZAZXKUNLF-KAMYIIQDSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-3-24-19-14(18(23)13-10-12(2)8-9-16(13)25-19)11-21-20-22-15-6-4-5-7-17(15)26-20/h4-11,19H,3H2,1-2H3,(H,21,22)/b14-11-.
What are the key properties of (3E)-3-[(1,3-benzothiazol-2-ylamino)methylidene]-2-ethoxy-6-methylchromen-4-one?
(3E)-3-[(1,3-benzothiazol-2-ylamino)methylidene]-2-ethoxy-6-methylchromen-4-one has a molecular weight of 366.44 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(1,3-benzothiazol-2-ylamino)methylidene]-2-ethoxy-6-methylchromen-4-one is sourced from PubChem (CID 3006215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).