6,13-bis(5-nitro-1,3-thiazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

C20H6N6O8S2 — CID 153005881

IUPAC6,13-bis(5-nitro-1,3-thiazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESO=C1c2ccc3c4c(ccc(c24)C(=O)N1c1ncc([N+](=O)[O-])s1)C(=O)N(c1ncc([N+](=O)[O-])s1)C3=O
InChIInChI=1S/C20H6N6O8S2/c27-15-7-1-2-8-14-10(18(30)24(16(8)28)20-22-6-12(36-20)26(33)34)4-3-9(13(7)14)17(29)23(15)19-21-5-11(35-19)25(31)32/h1-6H
InChIKeyUZBWRFVMPAUNCB-UHFFFAOYSA-N
MW522.44 g/mol
LogP3.17
Rot. Bonds4

About 6,13-bis(5-nitro-1,3-thiazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

6,13-bis(5-nitro-1,3-thiazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (PubChem CID 153005881) has the molecular formula C20H6N6O8S2 and a molecular weight of 522.44 g/mol. Its IUPAC name is 6,13-bis(5-nitro-1,3-thiazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name6,13-bis(5-nitro-1,3-thiazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
PubChem CID153005881
Molecular FormulaC20H6N6O8S2
Molecular Weight522.44 g/mol
Exact Mass521.97
IUPAC Name6,13-bis(5-nitro-1,3-thiazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESO=C1c2ccc3c4c(ccc(c24)C(=O)N1c1ncc([N+](=O)[O-])s1)C(=O)N(c1ncc([N+](=O)[O-])s1)C3=O
InChIInChI=1S/C20H6N6O8S2/c27-15-7-1-2-8-14-10(18(30)24(16(8)28)20-22-6-12(36-20)26(33)34)4-3-9(13(7)14)17(29)23(15)19-21-5-11(35-19)25(31)32/h1-6H
InChIKeyUZBWRFVMPAUNCB-UHFFFAOYSA-N
XLogP3.17
TPSA186.82 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.44
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,13-bis(5-nitro-1,3-thiazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The IUPAC name of 6,13-bis(5-nitro-1,3-thiazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (CID 153005881) is 6,13-bis(5-nitro-1,3-thiazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 6,13-bis(5-nitro-1,3-thiazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 6,13-bis(5-nitro-1,3-thiazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is O=C1c2ccc3c4c(ccc(c24)C(=O)N1c1ncc([N+](=O)[O-])s1)C(=O)N(c1ncc([N+](=O)[O-])s1)C3=O.
What is the InChIKey of 6,13-bis(5-nitro-1,3-thiazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The InChIKey is UZBWRFVMPAUNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H6N6O8S2/c27-15-7-1-2-8-14-10(18(30)24(16(8)28)20-22-6-12(36-20)26(33)34)4-3-9(13(7)14)17(29)23(15)19-21-5-11(35-19)25(31)32/h1-6H.
What are the key properties of 6,13-bis(5-nitro-1,3-thiazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
6,13-bis(5-nitro-1,3-thiazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone has a molecular weight of 522.44 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-bis(5-nitro-1,3-thiazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 153005881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).