6-[(1,3-benzothiazol-2-ylamino)methyl]-5,8-dimethoxynaphthalene-1,4-dione

C20H16N2O4S — CID 72543967

IUPAC6-[(1,3-benzothiazol-2-ylamino)methyl]-5,8-dimethoxynaphthalene-1,4-dione
SMILESCOc1cc(CNc2nc3ccccc3s2)c(OC)c2c1C(=O)C=CC2=O
InChIInChI=1S/C20H16N2O4S/c1-25-15-9-11(10-21-20-22-12-5-3-4-6-16(12)27-20)19(26-2)18-14(24)8-7-13(23)17(15)18/h3-9H,10H2,1-2H3,(H,21,22)
InChIKeyLJIYMWBQJIXXAX-UHFFFAOYSA-N
MW380.43 g/mol
LogP3.86
Rot. Bonds5

About 6-[(1,3-benzothiazol-2-ylamino)methyl]-5,8-dimethoxynaphthalene-1,4-dione

6-[(1,3-benzothiazol-2-ylamino)methyl]-5,8-dimethoxynaphthalene-1,4-dione (PubChem CID 72543967) has the molecular formula C20H16N2O4S and a molecular weight of 380.43 g/mol. Its IUPAC name is 6-[(1,3-benzothiazol-2-ylamino)methyl]-5,8-dimethoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name6-[(1,3-benzothiazol-2-ylamino)methyl]-5,8-dimethoxynaphthalene-1,4-dione
PubChem CID72543967
Molecular FormulaC20H16N2O4S
Molecular Weight380.43 g/mol
Exact Mass380.08
IUPAC Name6-[(1,3-benzothiazol-2-ylamino)methyl]-5,8-dimethoxynaphthalene-1,4-dione
SMILESCOc1cc(CNc2nc3ccccc3s2)c(OC)c2c1C(=O)C=CC2=O
InChIInChI=1S/C20H16N2O4S/c1-25-15-9-11(10-21-20-22-12-5-3-4-6-16(12)27-20)19(26-2)18-14(24)8-7-13(23)17(15)18/h3-9H,10H2,1-2H3,(H,21,22)
InChIKeyLJIYMWBQJIXXAX-UHFFFAOYSA-N
XLogP3.86
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(1,3-benzothiazol-2-ylamino)methyl]-5,8-dimethoxynaphthalene-1,4-dione?
The IUPAC name of 6-[(1,3-benzothiazol-2-ylamino)methyl]-5,8-dimethoxynaphthalene-1,4-dione (CID 72543967) is 6-[(1,3-benzothiazol-2-ylamino)methyl]-5,8-dimethoxynaphthalene-1,4-dione.
What is the SMILES notation for 6-[(1,3-benzothiazol-2-ylamino)methyl]-5,8-dimethoxynaphthalene-1,4-dione?
The canonical SMILES for 6-[(1,3-benzothiazol-2-ylamino)methyl]-5,8-dimethoxynaphthalene-1,4-dione is COc1cc(CNc2nc3ccccc3s2)c(OC)c2c1C(=O)C=CC2=O.
What is the InChIKey of 6-[(1,3-benzothiazol-2-ylamino)methyl]-5,8-dimethoxynaphthalene-1,4-dione?
The InChIKey is LJIYMWBQJIXXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4S/c1-25-15-9-11(10-21-20-22-12-5-3-4-6-16(12)27-20)19(26-2)18-14(24)8-7-13(23)17(15)18/h3-9H,10H2,1-2H3,(H,21,22).
What are the key properties of 6-[(1,3-benzothiazol-2-ylamino)methyl]-5,8-dimethoxynaphthalene-1,4-dione?
6-[(1,3-benzothiazol-2-ylamino)methyl]-5,8-dimethoxynaphthalene-1,4-dione has a molecular weight of 380.43 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,3-benzothiazol-2-ylamino)methyl]-5,8-dimethoxynaphthalene-1,4-dione is sourced from PubChem (CID 72543967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).