2-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-methyl-1,2-benzothiazol-3-one

C15H12N2O3S — CID 135871511

IUPAC2-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-methyl-1,2-benzothiazol-3-one
SMILESCc1ccc2sn(/N=C/c3ccc(O)c(O)c3)c(=O)c2c1
InChIInChI=1S/C15H12N2O3S/c1-9-2-5-14-11(6-9)15(20)17(21-14)16-8-10-3-4-12(18)13(19)7-10/h2-8,18-19H,1H3/b16-8+
InChIKeyHCILDKFWPLPXTI-LZYBPNLTSA-N
MW300.34 g/mol
LogP2.66
Rot. Bonds2

About 2-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-methyl-1,2-benzothiazol-3-one

2-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-methyl-1,2-benzothiazol-3-one (PubChem CID 135871511) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is 2-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-methyl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-methyl-1,2-benzothiazol-3-one
PubChem CID135871511
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Name2-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-methyl-1,2-benzothiazol-3-one
SMILESCc1ccc2sn(/N=C/c3ccc(O)c(O)c3)c(=O)c2c1
InChIInChI=1S/C15H12N2O3S/c1-9-2-5-14-11(6-9)15(20)17(21-14)16-8-10-3-4-12(18)13(19)7-10/h2-8,18-19H,1H3/b16-8+
InChIKeyHCILDKFWPLPXTI-LZYBPNLTSA-N
XLogP2.66
TPSA74.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-methyl-1,2-benzothiazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-methyl-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-methyl-1,2-benzothiazol-3-one (CID 135871511) is 2-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-methyl-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-methyl-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-methyl-1,2-benzothiazol-3-one is Cc1ccc2sn(/N=C/c3ccc(O)c(O)c3)c(=O)c2c1.
What is the InChIKey of 2-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-methyl-1,2-benzothiazol-3-one?
The InChIKey is HCILDKFWPLPXTI-LZYBPNLTSA-N. The full InChI is InChI=1S/C15H12N2O3S/c1-9-2-5-14-11(6-9)15(20)17(21-14)16-8-10-3-4-12(18)13(19)7-10/h2-8,18-19H,1H3/b16-8+.
What are the key properties of 2-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-methyl-1,2-benzothiazol-3-one?
2-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-methyl-1,2-benzothiazol-3-one has a molecular weight of 300.34 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-methyl-1,2-benzothiazol-3-one is sourced from PubChem (CID 135871511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).