2-[3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(4-sulfophenyl)-1H-tetrazol-5-yl]phenoxy]acetic acid;phenazine

C32H27N7O6S2 — CID 87306763

IUPAC2-[3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(4-sulfophenyl)-1H-tetrazol-5-yl]phenoxy]acetic acid;phenazine
SMILESCc1nc(N2NC(c3cccc(OCC(=O)O)c3)=NN2c2ccc(S(=O)(=O)O)cc2)sc1C.c1ccc2nc3ccccc3nc2c1
InChIInChI=1S/C20H19N5O6S2.C12H8N2/c1-12-13(2)32-20(21-12)25-23-19(14-4-3-5-16(10-14)31-11-18(26)27)22-24(25)15-6-8-17(9-7-15)33(28,29)30;1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h3-10H,11H2,1-2H3,(H,22,23)(H,26,27)(H,28,29,30);1-8H
InChIKeyOCKJTMYBOCNSTR-UHFFFAOYSA-N
MW669.75 g/mol
LogP5.36
Rot. Bonds7

About 2-[3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(4-sulfophenyl)-1H-tetrazol-5-yl]phenoxy]acetic acid;phenazine

2-[3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(4-sulfophenyl)-1H-tetrazol-5-yl]phenoxy]acetic acid;phenazine (PubChem CID 87306763) has the molecular formula C32H27N7O6S2 and a molecular weight of 669.75 g/mol. Its IUPAC name is 2-[3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(4-sulfophenyl)-1H-tetrazol-5-yl]phenoxy]acetic acid;phenazine.

Molecular Properties

Compound Name2-[3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(4-sulfophenyl)-1H-tetrazol-5-yl]phenoxy]acetic acid;phenazine
PubChem CID87306763
Molecular FormulaC32H27N7O6S2
Molecular Weight669.75 g/mol
Exact Mass669.15
IUPAC Name2-[3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(4-sulfophenyl)-1H-tetrazol-5-yl]phenoxy]acetic acid;phenazine
SMILESCc1nc(N2NC(c3cccc(OCC(=O)O)c3)=NN2c2ccc(S(=O)(=O)O)cc2)sc1C.c1ccc2nc3ccccc3nc2c1
InChIInChI=1S/C20H19N5O6S2.C12H8N2/c1-12-13(2)32-20(21-12)25-23-19(14-4-3-5-16(10-14)31-11-18(26)27)22-24(25)15-6-8-17(9-7-15)33(28,29)30;1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h3-10H,11H2,1-2H3,(H,22,23)(H,26,27)(H,28,29,30);1-8H
InChIKeyOCKJTMYBOCNSTR-UHFFFAOYSA-N
XLogP5.36
TPSA170.44 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500669.75
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(4-sulfophenyl)-1H-tetrazol-5-yl]phenoxy]acetic acid;phenazine?
The IUPAC name of 2-[3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(4-sulfophenyl)-1H-tetrazol-5-yl]phenoxy]acetic acid;phenazine (CID 87306763) is 2-[3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(4-sulfophenyl)-1H-tetrazol-5-yl]phenoxy]acetic acid;phenazine.
What is the SMILES notation for 2-[3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(4-sulfophenyl)-1H-tetrazol-5-yl]phenoxy]acetic acid;phenazine?
The canonical SMILES for 2-[3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(4-sulfophenyl)-1H-tetrazol-5-yl]phenoxy]acetic acid;phenazine is Cc1nc(N2NC(c3cccc(OCC(=O)O)c3)=NN2c2ccc(S(=O)(=O)O)cc2)sc1C.c1ccc2nc3ccccc3nc2c1.
What is the InChIKey of 2-[3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(4-sulfophenyl)-1H-tetrazol-5-yl]phenoxy]acetic acid;phenazine?
The InChIKey is OCKJTMYBOCNSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O6S2.C12H8N2/c1-12-13(2)32-20(21-12)25-23-19(14-4-3-5-16(10-14)31-11-18(26)27)22-24(25)15-6-8-17(9-7-15)33(28,29)30;1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h3-10H,11H2,1-2H3,(H,22,23)(H,26,27)(H,28,29,30);1-8H.
What are the key properties of 2-[3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(4-sulfophenyl)-1H-tetrazol-5-yl]phenoxy]acetic acid;phenazine?
2-[3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(4-sulfophenyl)-1H-tetrazol-5-yl]phenoxy]acetic acid;phenazine has a molecular weight of 669.75 g/mol, XLogP of 5.36, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(4-sulfophenyl)-1H-tetrazol-5-yl]phenoxy]acetic acid;phenazine is sourced from PubChem (CID 87306763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).