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

C18H15Br2N5O2S — CID 67468175

IUPAC3,7-dibromo-2-tert-butyl-1-(2H-tetrazol-5-yl)phenothiazine-10-carboxylic acid
SMILESCC(C)(C)c1c(Br)cc2c(c1-c1nn[nH]n1)N(C(=O)O)c1ccc(Br)cc1S2
InChIInChI=1S/C18H15Br2N5O2S/c1-18(2,3)14-9(20)7-12-15(13(14)16-21-23-24-22-16)25(17(26)27)10-5-4-8(19)6-11(10)28-12/h4-7H,1-3H3,(H,26,27)(H,21,22,23,24)
InChIKeyGPALPWWKBPMLNA-UHFFFAOYSA-N
MW525.23 g/mol
LogP5.97
Rot. Bonds1

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

3,7-dibromo-2-tert-butyl-1-(2H-tetrazol-5-yl)phenothiazine-10-carboxylic acid (PubChem CID 67468175) has the molecular formula C18H15Br2N5O2S and a molecular weight of 525.23 g/mol. Its IUPAC name is 3,7-dibromo-2-tert-butyl-1-(2H-tetrazol-5-yl)phenothiazine-10-carboxylic acid.

Molecular Properties

Compound Name3,7-dibromo-2-tert-butyl-1-(2H-tetrazol-5-yl)phenothiazine-10-carboxylic acid
PubChem CID67468175
Molecular FormulaC18H15Br2N5O2S
Molecular Weight525.23 g/mol
Exact Mass522.93
IUPAC Name3,7-dibromo-2-tert-butyl-1-(2H-tetrazol-5-yl)phenothiazine-10-carboxylic acid
SMILESCC(C)(C)c1c(Br)cc2c(c1-c1nn[nH]n1)N(C(=O)O)c1ccc(Br)cc1S2
InChIInChI=1S/C18H15Br2N5O2S/c1-18(2,3)14-9(20)7-12-15(13(14)16-21-23-24-22-16)25(17(26)27)10-5-4-8(19)6-11(10)28-12/h4-7H,1-3H3,(H,26,27)(H,21,22,23,24)
InChIKeyGPALPWWKBPMLNA-UHFFFAOYSA-N
XLogP5.97
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.23
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,7-dibromo-2-tert-butyl-1-(2H-tetrazol-5-yl)phenothiazine-10-carboxylic acid?
The IUPAC name of 3,7-dibromo-2-tert-butyl-1-(2H-tetrazol-5-yl)phenothiazine-10-carboxylic acid (CID 67468175) is 3,7-dibromo-2-tert-butyl-1-(2H-tetrazol-5-yl)phenothiazine-10-carboxylic acid.
What is the SMILES notation for 3,7-dibromo-2-tert-butyl-1-(2H-tetrazol-5-yl)phenothiazine-10-carboxylic acid?
The canonical SMILES for 3,7-dibromo-2-tert-butyl-1-(2H-tetrazol-5-yl)phenothiazine-10-carboxylic acid is CC(C)(C)c1c(Br)cc2c(c1-c1nn[nH]n1)N(C(=O)O)c1ccc(Br)cc1S2.
What is the InChIKey of 3,7-dibromo-2-tert-butyl-1-(2H-tetrazol-5-yl)phenothiazine-10-carboxylic acid?
The InChIKey is GPALPWWKBPMLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Br2N5O2S/c1-18(2,3)14-9(20)7-12-15(13(14)16-21-23-24-22-16)25(17(26)27)10-5-4-8(19)6-11(10)28-12/h4-7H,1-3H3,(H,26,27)(H,21,22,23,24).
What are the key properties of 3,7-dibromo-2-tert-butyl-1-(2H-tetrazol-5-yl)phenothiazine-10-carboxylic acid?
3,7-dibromo-2-tert-butyl-1-(2H-tetrazol-5-yl)phenothiazine-10-carboxylic acid has a molecular weight of 525.23 g/mol, XLogP of 5.97, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dibromo-2-tert-butyl-1-(2H-tetrazol-5-yl)phenothiazine-10-carboxylic acid is sourced from PubChem (CID 67468175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).