tert-butyl 3,7-dibromo-1-(2H-tetrazol-5-yl)phenothiazine-10-carboxylate

C18H15Br2N5O2S — CID 67468173

IUPACtert-butyl 3,7-dibromo-1-(2H-tetrazol-5-yl)phenothiazine-10-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccc(Br)cc2Sc2cc(Br)cc(-c3nn[nH]n3)c21
InChIInChI=1S/C18H15Br2N5O2S/c1-18(2,3)27-17(26)25-12-5-4-9(19)7-13(12)28-14-8-10(20)6-11(15(14)25)16-21-23-24-22-16/h4-8H,1-3H3,(H,21,22,23,24)
InChIKeyHMBLNNICUQKLLC-UHFFFAOYSA-N
MW525.23 g/mol
LogP5.93
Rot. Bonds1

About tert-butyl 3,7-dibromo-1-(2H-tetrazol-5-yl)phenothiazine-10-carboxylate

tert-butyl 3,7-dibromo-1-(2H-tetrazol-5-yl)phenothiazine-10-carboxylate (PubChem CID 67468173) has the molecular formula C18H15Br2N5O2S and a molecular weight of 525.23 g/mol. Its IUPAC name is tert-butyl 3,7-dibromo-1-(2H-tetrazol-5-yl)phenothiazine-10-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,7-dibromo-1-(2H-tetrazol-5-yl)phenothiazine-10-carboxylate
PubChem CID67468173
Molecular FormulaC18H15Br2N5O2S
Molecular Weight525.23 g/mol
Exact Mass522.93
IUPAC Nametert-butyl 3,7-dibromo-1-(2H-tetrazol-5-yl)phenothiazine-10-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccc(Br)cc2Sc2cc(Br)cc(-c3nn[nH]n3)c21
InChIInChI=1S/C18H15Br2N5O2S/c1-18(2,3)27-17(26)25-12-5-4-9(19)7-13(12)28-14-8-10(20)6-11(15(14)25)16-21-23-24-22-16/h4-8H,1-3H3,(H,21,22,23,24)
InChIKeyHMBLNNICUQKLLC-UHFFFAOYSA-N
XLogP5.93
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.23
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3,7-dibromo-1-(2H-tetrazol-5-yl)phenothiazine-10-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,7-dibromo-1-(2H-tetrazol-5-yl)phenothiazine-10-carboxylate?
The IUPAC name of tert-butyl 3,7-dibromo-1-(2H-tetrazol-5-yl)phenothiazine-10-carboxylate (CID 67468173) is tert-butyl 3,7-dibromo-1-(2H-tetrazol-5-yl)phenothiazine-10-carboxylate.
What is the SMILES notation for tert-butyl 3,7-dibromo-1-(2H-tetrazol-5-yl)phenothiazine-10-carboxylate?
The canonical SMILES for tert-butyl 3,7-dibromo-1-(2H-tetrazol-5-yl)phenothiazine-10-carboxylate is CC(C)(C)OC(=O)N1c2ccc(Br)cc2Sc2cc(Br)cc(-c3nn[nH]n3)c21.
What is the InChIKey of tert-butyl 3,7-dibromo-1-(2H-tetrazol-5-yl)phenothiazine-10-carboxylate?
The InChIKey is HMBLNNICUQKLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Br2N5O2S/c1-18(2,3)27-17(26)25-12-5-4-9(19)7-13(12)28-14-8-10(20)6-11(15(14)25)16-21-23-24-22-16/h4-8H,1-3H3,(H,21,22,23,24).
What are the key properties of tert-butyl 3,7-dibromo-1-(2H-tetrazol-5-yl)phenothiazine-10-carboxylate?
tert-butyl 3,7-dibromo-1-(2H-tetrazol-5-yl)phenothiazine-10-carboxylate has a molecular weight of 525.23 g/mol, XLogP of 5.93, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,7-dibromo-1-(2H-tetrazol-5-yl)phenothiazine-10-carboxylate is sourced from PubChem (CID 67468173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).