(2E)-2-[(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)hydrazinylidene]propanoic acid

C15H16N6O3S — CID 5447349

IUPAC(2E)-2-[(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)hydrazinylidene]propanoic acid
SMILESC/C(=N\Nc1nc2sc3c(c2c2ncnn12)CC(C)(C)OC3)C(=O)O
InChIInChI=1S/C15H16N6O3S/c1-7(13(22)23)19-20-14-18-12-10(11-16-6-17-21(11)14)8-4-15(2,3)24-5-9(8)25-12/h6H,4-5H2,1-3H3,(H,18,20)(H,22,23)/b19-7+
InChIKeyPPQSUKQZFBNEQM-FBCYGCLPSA-N
MW360.40 g/mol
LogP2.06
Rot. Bonds3

About (2E)-2-[(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)hydrazinylidene]propanoic acid

(2E)-2-[(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)hydrazinylidene]propanoic acid (PubChem CID 5447349) has the molecular formula C15H16N6O3S and a molecular weight of 360.40 g/mol. Its IUPAC name is (2E)-2-[(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)hydrazinylidene]propanoic acid.

Molecular Properties

Compound Name(2E)-2-[(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)hydrazinylidene]propanoic acid
PubChem CID5447349
Molecular FormulaC15H16N6O3S
Molecular Weight360.40 g/mol
Exact Mass360.10
IUPAC Name(2E)-2-[(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)hydrazinylidene]propanoic acid
SMILESC/C(=N\Nc1nc2sc3c(c2c2ncnn12)CC(C)(C)OC3)C(=O)O
InChIInChI=1S/C15H16N6O3S/c1-7(13(22)23)19-20-14-18-12-10(11-16-6-17-21(11)14)8-4-15(2,3)24-5-9(8)25-12/h6H,4-5H2,1-3H3,(H,18,20)(H,22,23)/b19-7+
InChIKeyPPQSUKQZFBNEQM-FBCYGCLPSA-N
XLogP2.06
TPSA114.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2E)-2-[(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)hydrazinylidene]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)hydrazinylidene]propanoic acid?
The IUPAC name of (2E)-2-[(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)hydrazinylidene]propanoic acid (CID 5447349) is (2E)-2-[(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)hydrazinylidene]propanoic acid.
What is the SMILES notation for (2E)-2-[(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)hydrazinylidene]propanoic acid?
The canonical SMILES for (2E)-2-[(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)hydrazinylidene]propanoic acid is C/C(=N\Nc1nc2sc3c(c2c2ncnn12)CC(C)(C)OC3)C(=O)O.
What is the InChIKey of (2E)-2-[(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)hydrazinylidene]propanoic acid?
The InChIKey is PPQSUKQZFBNEQM-FBCYGCLPSA-N. The full InChI is InChI=1S/C15H16N6O3S/c1-7(13(22)23)19-20-14-18-12-10(11-16-6-17-21(11)14)8-4-15(2,3)24-5-9(8)25-12/h6H,4-5H2,1-3H3,(H,18,20)(H,22,23)/b19-7+.
What are the key properties of (2E)-2-[(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)hydrazinylidene]propanoic acid?
(2E)-2-[(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)hydrazinylidene]propanoic acid has a molecular weight of 360.40 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)hydrazinylidene]propanoic acid is sourced from PubChem (CID 5447349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).