1-amino-2-methoxy-4-(1,3-thiazol-2-ylamino)anthracene-9,10-dione

C18H13N3O3S — CID 71384876

IUPAC1-amino-2-methoxy-4-(1,3-thiazol-2-ylamino)anthracene-9,10-dione
SMILESCOc1cc(Nc2nccs2)c2c(c1N)C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H13N3O3S/c1-24-12-8-11(21-18-20-6-7-25-18)13-14(15(12)19)17(23)10-5-3-2-4-9(10)16(13)22/h2-8H,19H2,1H3,(H,20,21)
InChIKeyKWABWPFXUQZDFM-UHFFFAOYSA-N
MW351.39 g/mol
LogP3.25
Rot. Bonds3

About 1-amino-2-methoxy-4-(1,3-thiazol-2-ylamino)anthracene-9,10-dione

1-amino-2-methoxy-4-(1,3-thiazol-2-ylamino)anthracene-9,10-dione (PubChem CID 71384876) has the molecular formula C18H13N3O3S and a molecular weight of 351.39 g/mol. Its IUPAC name is 1-amino-2-methoxy-4-(1,3-thiazol-2-ylamino)anthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-2-methoxy-4-(1,3-thiazol-2-ylamino)anthracene-9,10-dione
PubChem CID71384876
Molecular FormulaC18H13N3O3S
Molecular Weight351.39 g/mol
Exact Mass351.07
IUPAC Name1-amino-2-methoxy-4-(1,3-thiazol-2-ylamino)anthracene-9,10-dione
SMILESCOc1cc(Nc2nccs2)c2c(c1N)C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H13N3O3S/c1-24-12-8-11(21-18-20-6-7-25-18)13-14(15(12)19)17(23)10-5-3-2-4-9(10)16(13)22/h2-8H,19H2,1H3,(H,20,21)
InChIKeyKWABWPFXUQZDFM-UHFFFAOYSA-N
XLogP3.25
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-methoxy-4-(1,3-thiazol-2-ylamino)anthracene-9,10-dione?
The IUPAC name of 1-amino-2-methoxy-4-(1,3-thiazol-2-ylamino)anthracene-9,10-dione (CID 71384876) is 1-amino-2-methoxy-4-(1,3-thiazol-2-ylamino)anthracene-9,10-dione.
What is the SMILES notation for 1-amino-2-methoxy-4-(1,3-thiazol-2-ylamino)anthracene-9,10-dione?
The canonical SMILES for 1-amino-2-methoxy-4-(1,3-thiazol-2-ylamino)anthracene-9,10-dione is COc1cc(Nc2nccs2)c2c(c1N)C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-2-methoxy-4-(1,3-thiazol-2-ylamino)anthracene-9,10-dione?
The InChIKey is KWABWPFXUQZDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3S/c1-24-12-8-11(21-18-20-6-7-25-18)13-14(15(12)19)17(23)10-5-3-2-4-9(10)16(13)22/h2-8H,19H2,1H3,(H,20,21).
What are the key properties of 1-amino-2-methoxy-4-(1,3-thiazol-2-ylamino)anthracene-9,10-dione?
1-amino-2-methoxy-4-(1,3-thiazol-2-ylamino)anthracene-9,10-dione has a molecular weight of 351.39 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-methoxy-4-(1,3-thiazol-2-ylamino)anthracene-9,10-dione is sourced from PubChem (CID 71384876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).