12-amino-7-oxa-11-thia-13-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14),12-hexaene-6,8-dione

C13H6N2O3S — CID 86048545

IUPAC12-amino-7-oxa-11-thia-13-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14),12-hexaene-6,8-dione
SMILESNc1nc2cc3cccc4c3c(c2s1)C(=O)OC4=O
InChIInChI=1S/C13H6N2O3S/c14-13-15-7-4-5-2-1-3-6-8(5)9(10(7)19-13)12(17)18-11(6)16/h1-4H,(H2,14,15)
InChIKeyCEGJCVNUKGMHKJ-UHFFFAOYSA-N
MW270.27 g/mol
LogP2.34
Rot. Bonds

About 12-amino-7-oxa-11-thia-13-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14),12-hexaene-6,8-dione

12-amino-7-oxa-11-thia-13-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14),12-hexaene-6,8-dione (PubChem CID 86048545) has the molecular formula C13H6N2O3S and a molecular weight of 270.27 g/mol. Its IUPAC name is 12-amino-7-oxa-11-thia-13-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14),12-hexaene-6,8-dione.

Molecular Properties

Compound Name12-amino-7-oxa-11-thia-13-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14),12-hexaene-6,8-dione
PubChem CID86048545
Molecular FormulaC13H6N2O3S
Molecular Weight270.27 g/mol
Exact Mass270.01
IUPAC Name12-amino-7-oxa-11-thia-13-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14),12-hexaene-6,8-dione
SMILESNc1nc2cc3cccc4c3c(c2s1)C(=O)OC4=O
InChIInChI=1S/C13H6N2O3S/c14-13-15-7-4-5-2-1-3-6-8(5)9(10(7)19-13)12(17)18-11(6)16/h1-4H,(H2,14,15)
InChIKeyCEGJCVNUKGMHKJ-UHFFFAOYSA-N
XLogP2.34
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 12-amino-7-oxa-11-thia-13-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14),12-hexaene-6,8-dione with MolForge

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Related Compounds

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Ethyl 2-(2-amino-1,3-benzothiazol-5-yl)-5-(trifluoromethyl)benzoate
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CID 3256726
Methyl 4-[(naphtho[2,1-d][1,3]thiazol-2-ylamino)carbonyl]benzoate
CID 3989387
Methyl 2-(naphthalene-1-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 4670523
Ethyl 2-amino-1,3-benzothiazole-5-carboxylate
CID 821213
Methyl 2-aminobenzo[d]thiazole-7-carboxylate
CID 10910742
Methyl 2-amino-4-methylbenzo[d]thiazole-5-carboxylate
CID 22390084
Ethyl 2-aminobenzo[d]thiazole-7-carboxylate
CID 45076983
Methyl 3-(2-amino-1,3-benzothiazol-6-yl)benzoate
CID 58138579
Ethyl 2-amino-1,3-benzothiazole-7-carboxylate hydrobromide
CID 86593371

Frequently Asked Questions

What is the IUPAC name of 12-amino-7-oxa-11-thia-13-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14),12-hexaene-6,8-dione?
The IUPAC name of 12-amino-7-oxa-11-thia-13-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14),12-hexaene-6,8-dione (CID 86048545) is 12-amino-7-oxa-11-thia-13-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14),12-hexaene-6,8-dione.
What is the SMILES notation for 12-amino-7-oxa-11-thia-13-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14),12-hexaene-6,8-dione?
The canonical SMILES for 12-amino-7-oxa-11-thia-13-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14),12-hexaene-6,8-dione is Nc1nc2cc3cccc4c3c(c2s1)C(=O)OC4=O.
What is the InChIKey of 12-amino-7-oxa-11-thia-13-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14),12-hexaene-6,8-dione?
The InChIKey is CEGJCVNUKGMHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6N2O3S/c14-13-15-7-4-5-2-1-3-6-8(5)9(10(7)19-13)12(17)18-11(6)16/h1-4H,(H2,14,15).
What are the key properties of 12-amino-7-oxa-11-thia-13-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14),12-hexaene-6,8-dione?
12-amino-7-oxa-11-thia-13-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14),12-hexaene-6,8-dione has a molecular weight of 270.27 g/mol, XLogP of 2.34, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-amino-7-oxa-11-thia-13-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14),12-hexaene-6,8-dione is sourced from PubChem (CID 86048545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).