7-amino-6-(1,3-thiazol-2-ylsulfanyl)-4H-1,4-benzoxazin-3-one

C11H9N3O2S2 — CID 61219502

IUPAC7-amino-6-(1,3-thiazol-2-ylsulfanyl)-4H-1,4-benzoxazin-3-one
SMILESNc1cc2c(cc1Sc1nccs1)NC(=O)CO2
InChIInChI=1S/C11H9N3O2S2/c12-6-3-8-7(14-10(15)5-16-8)4-9(6)18-11-13-1-2-17-11/h1-4H,5,12H2,(H,14,15)
InChIKeyOTLVUTBPGZQTTR-UHFFFAOYSA-N
MW279.35 g/mol
LogP2.21
Rot. Bonds2

About 7-amino-6-(1,3-thiazol-2-ylsulfanyl)-4H-1,4-benzoxazin-3-one

7-amino-6-(1,3-thiazol-2-ylsulfanyl)-4H-1,4-benzoxazin-3-one (PubChem CID 61219502) has the molecular formula C11H9N3O2S2 and a molecular weight of 279.35 g/mol. Its IUPAC name is 7-amino-6-(1,3-thiazol-2-ylsulfanyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-6-(1,3-thiazol-2-ylsulfanyl)-4H-1,4-benzoxazin-3-one
PubChem CID61219502
Molecular FormulaC11H9N3O2S2
Molecular Weight279.35 g/mol
Exact Mass279.01
IUPAC Name7-amino-6-(1,3-thiazol-2-ylsulfanyl)-4H-1,4-benzoxazin-3-one
SMILESNc1cc2c(cc1Sc1nccs1)NC(=O)CO2
InChIInChI=1S/C11H9N3O2S2/c12-6-3-8-7(14-10(15)5-16-8)4-9(6)18-11-13-1-2-17-11/h1-4H,5,12H2,(H,14,15)
InChIKeyOTLVUTBPGZQTTR-UHFFFAOYSA-N
XLogP2.21
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

7-amino-6-(4-methylpyrimidin-2-yl)sulfanyl-4H-1,4-benzoxazin-3-one
CID 62267305
7-amino-6-(2,4-dimethylphenyl)sulfanyl-4H-1,4-benzoxazin-3-one
CID 43479449
methyl 2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)sulfanyl]acetate
CID 43617921
7-amino-6-methyl-4H-1,4-benzoxazin-3-one
CID 19908759
5-amino-6-(1,3-thiazol-2-ylsulfanyl)-2,3-dihydroinden-1-one
CID 10563452
7-amino-6-(3-methylbutoxy)-4H-1,4-benzoxazin-3-one
CID 43479396
6-amino-7-methyl-4H-1,4-benzoxazin-3-one
CID 16765287
7-amino-6-(oxolan-2-ylmethylsulfanyl)-4H-1,4-benzoxazin-3-one
CID 106494007
7-amino-6-(1-pyridin-2-ylethylamino)-4H-1,4-benzoxazin-3-one
CID 43524329
7-amino-6-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 63280742
7-amino-6-[methyl(thiophen-2-ylmethyl)amino]-4H-1,4-benzoxazin-3-one
CID 43527335
7-amino-6-(1-pyridin-4-ylethylamino)-4H-1,4-benzoxazin-3-one
CID 43523996

Frequently Asked Questions

What is the IUPAC name of 7-amino-6-(1,3-thiazol-2-ylsulfanyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-6-(1,3-thiazol-2-ylsulfanyl)-4H-1,4-benzoxazin-3-one (CID 61219502) is 7-amino-6-(1,3-thiazol-2-ylsulfanyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-6-(1,3-thiazol-2-ylsulfanyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-6-(1,3-thiazol-2-ylsulfanyl)-4H-1,4-benzoxazin-3-one is Nc1cc2c(cc1Sc1nccs1)NC(=O)CO2.
What is the InChIKey of 7-amino-6-(1,3-thiazol-2-ylsulfanyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is OTLVUTBPGZQTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2S2/c12-6-3-8-7(14-10(15)5-16-8)4-9(6)18-11-13-1-2-17-11/h1-4H,5,12H2,(H,14,15).
What are the key properties of 7-amino-6-(1,3-thiazol-2-ylsulfanyl)-4H-1,4-benzoxazin-3-one?
7-amino-6-(1,3-thiazol-2-ylsulfanyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 279.35 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-(1,3-thiazol-2-ylsulfanyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 61219502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).