2-(2-amino-2-sulfanylideneethyl)-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-8-carboxylic acid

C13H13N3O3S2 — CID 22752536

IUPAC2-(2-amino-2-sulfanylideneethyl)-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-8-carboxylic acid
SMILESNC(=S)CN1CC2COc3ccc(C(=O)O)cc3N2C1=S
InChIInChI=1S/C13H13N3O3S2/c14-11(20)5-15-4-8-6-19-10-2-1-7(12(17)18)3-9(10)16(8)13(15)21/h1-3,8H,4-6H2,(H2,14,20)(H,17,18)
InChIKeyXVYLWVWLQZEEHZ-UHFFFAOYSA-N
MW323.40 g/mol
LogP0.84
Rot. Bonds3

About 2-(2-amino-2-sulfanylideneethyl)-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-8-carboxylic acid

2-(2-amino-2-sulfanylideneethyl)-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-8-carboxylic acid (PubChem CID 22752536) has the molecular formula C13H13N3O3S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-(2-amino-2-sulfanylideneethyl)-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-8-carboxylic acid.

Molecular Properties

Compound Name2-(2-amino-2-sulfanylideneethyl)-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-8-carboxylic acid
PubChem CID22752536
Molecular FormulaC13H13N3O3S2
Molecular Weight323.40 g/mol
Exact Mass323.04
IUPAC Name2-(2-amino-2-sulfanylideneethyl)-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-8-carboxylic acid
SMILESNC(=S)CN1CC2COc3ccc(C(=O)O)cc3N2C1=S
InChIInChI=1S/C13H13N3O3S2/c14-11(20)5-15-4-8-6-19-10-2-1-7(12(17)18)3-9(10)16(8)13(15)21/h1-3,8H,4-6H2,(H2,14,20)(H,17,18)
InChIKeyXVYLWVWLQZEEHZ-UHFFFAOYSA-N
XLogP0.84
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(8-methoxy-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)ethanethioamide
CID 22752386
2-(8-chloro-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)acetamide
CID 22752378
1-oxo-2,3,3a,4-tetrahydroimidazo[5,1-c][1,4]benzoxazine-8-carboxylic acid
CID 22752339
1-oxo-3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazine-9-carboxylic acid
CID 84632993
2-(1-oxo-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)acetamide
CID 12858040
2-(2-amino-2-oxoethyl)-1-oxo-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzothiazine-8-carboxylic acid
CID 22752634
(3S)-3-amino-2,3-dihydro-1-benzofuran-6-carboxylic acid
CID 55294350
2-(1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)propanethioamide
CID 22752381
(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepine-7-carboxylic acid
CID 164835668
(3R)-3-hydroxy-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 124707891
3-(3,3-difluoro-3-phenylpropyl)-5-propyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid
CID 130382537
3-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
CID 84690366

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-2-sulfanylideneethyl)-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-8-carboxylic acid?
The IUPAC name of 2-(2-amino-2-sulfanylideneethyl)-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-8-carboxylic acid (CID 22752536) is 2-(2-amino-2-sulfanylideneethyl)-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-8-carboxylic acid.
What is the SMILES notation for 2-(2-amino-2-sulfanylideneethyl)-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-8-carboxylic acid?
The canonical SMILES for 2-(2-amino-2-sulfanylideneethyl)-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-8-carboxylic acid is NC(=S)CN1CC2COc3ccc(C(=O)O)cc3N2C1=S.
What is the InChIKey of 2-(2-amino-2-sulfanylideneethyl)-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-8-carboxylic acid?
The InChIKey is XVYLWVWLQZEEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S2/c14-11(20)5-15-4-8-6-19-10-2-1-7(12(17)18)3-9(10)16(8)13(15)21/h1-3,8H,4-6H2,(H2,14,20)(H,17,18).
What are the key properties of 2-(2-amino-2-sulfanylideneethyl)-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-8-carboxylic acid?
2-(2-amino-2-sulfanylideneethyl)-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-8-carboxylic acid has a molecular weight of 323.40 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-2-sulfanylideneethyl)-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-8-carboxylic acid is sourced from PubChem (CID 22752536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).