3,7-dibromo-1-(2H-tetrazol-5-yl)phenothiazine-10-carboxylic acid

C14H7Br2N5O2S — CID 67467415

IUPAC3,7-dibromo-1-(2H-tetrazol-5-yl)phenothiazine-10-carboxylic acid
SMILESO=C(O)N1c2ccc(Br)cc2Sc2cc(Br)cc(-c3nn[nH]n3)c21
InChIInChI=1S/C14H7Br2N5O2S/c15-6-1-2-9-10(4-6)24-11-5-7(16)3-8(13-17-19-20-18-13)12(11)21(9)14(22)23/h1-5H,(H,22,23)(H,17,18,19,20)
InChIKeyAMUWUSTWSKOJPR-UHFFFAOYSA-N
MW469.12 g/mol
LogP4.67
Rot. Bonds1

About 3,7-dibromo-1-(2H-tetrazol-5-yl)phenothiazine-10-carboxylic acid

3,7-dibromo-1-(2H-tetrazol-5-yl)phenothiazine-10-carboxylic acid (PubChem CID 67467415) has the molecular formula C14H7Br2N5O2S and a molecular weight of 469.12 g/mol. Its IUPAC name is 3,7-dibromo-1-(2H-tetrazol-5-yl)phenothiazine-10-carboxylic acid.

Molecular Properties

Compound Name3,7-dibromo-1-(2H-tetrazol-5-yl)phenothiazine-10-carboxylic acid
PubChem CID67467415
Molecular FormulaC14H7Br2N5O2S
Molecular Weight469.12 g/mol
Exact Mass466.87
IUPAC Name3,7-dibromo-1-(2H-tetrazol-5-yl)phenothiazine-10-carboxylic acid
SMILESO=C(O)N1c2ccc(Br)cc2Sc2cc(Br)cc(-c3nn[nH]n3)c21
InChIInChI=1S/C14H7Br2N5O2S/c15-6-1-2-9-10(4-6)24-11-5-7(16)3-8(13-17-19-20-18-13)12(11)21(9)14(22)23/h1-5H,(H,22,23)(H,17,18,19,20)
InChIKeyAMUWUSTWSKOJPR-UHFFFAOYSA-N
XLogP4.67
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.12
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,7-dibromo-1-(2H-tetrazol-5-yl)phenothiazine-10-carboxylic acid?
The IUPAC name of 3,7-dibromo-1-(2H-tetrazol-5-yl)phenothiazine-10-carboxylic acid (CID 67467415) is 3,7-dibromo-1-(2H-tetrazol-5-yl)phenothiazine-10-carboxylic acid.
What is the SMILES notation for 3,7-dibromo-1-(2H-tetrazol-5-yl)phenothiazine-10-carboxylic acid?
The canonical SMILES for 3,7-dibromo-1-(2H-tetrazol-5-yl)phenothiazine-10-carboxylic acid is O=C(O)N1c2ccc(Br)cc2Sc2cc(Br)cc(-c3nn[nH]n3)c21.
What is the InChIKey of 3,7-dibromo-1-(2H-tetrazol-5-yl)phenothiazine-10-carboxylic acid?
The InChIKey is AMUWUSTWSKOJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Br2N5O2S/c15-6-1-2-9-10(4-6)24-11-5-7(16)3-8(13-17-19-20-18-13)12(11)21(9)14(22)23/h1-5H,(H,22,23)(H,17,18,19,20).
What are the key properties of 3,7-dibromo-1-(2H-tetrazol-5-yl)phenothiazine-10-carboxylic acid?
3,7-dibromo-1-(2H-tetrazol-5-yl)phenothiazine-10-carboxylic acid has a molecular weight of 469.12 g/mol, XLogP of 4.67, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dibromo-1-(2H-tetrazol-5-yl)phenothiazine-10-carboxylic acid is sourced from PubChem (CID 67467415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).