2-[6-(6-carboxy-1,3-benzothiazol-2-yl)-3-pyridinyl]-1,3-benzothiazole-6-carboxylic acid;2-[4-(5-carboxy-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-carboxylic acid

C43H23N5O10S2 — CID 21291693

IUPAC2-[6-(6-carboxy-1,3-benzothiazol-2-yl)-3-pyridinyl]-1,3-benzothiazole-6-carboxylic acid;2-[4-(5-carboxy-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc(-c4nc5ccc(C(=O)O)cc5s4)nc3)sc2c1.O=C(O)c1ccc2oc(-c3ccc(-c4nc5cc(C(=O)O)ccc5o4)cc3)nc2c1
InChIInChI=1S/C22H12N2O6.C21H11N3O4S2/c25-21(26)13-5-7-17-15(9-13)23-19(29-17)11-1-2-12(4-3-11)20-24-16-10-14(22(27)28)6-8-18(16)30-20;25-20(26)10-1-4-13-16(7-10)29-18(23-13)12-3-6-15(22-9-12)19-24-14-5-2-11(21(27)28)8-17(14)30-19/h1-10H,(H,25,26)(H,27,28);1-9H,(H,25,26)(H,27,28)
InChIKeyYUHRAFDMXDZNTN-UHFFFAOYSA-N
MW833.82 g/mol
LogP9.73
Rot. Bonds8

About 2-[6-(6-carboxy-1,3-benzothiazol-2-yl)-3-pyridinyl]-1,3-benzothiazole-6-carboxylic acid;2-[4-(5-carboxy-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-carboxylic acid

2-[6-(6-carboxy-1,3-benzothiazol-2-yl)-3-pyridinyl]-1,3-benzothiazole-6-carboxylic acid;2-[4-(5-carboxy-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-carboxylic acid (PubChem CID 21291693) has the molecular formula C43H23N5O10S2 and a molecular weight of 833.82 g/mol. Its IUPAC name is 2-[6-(6-carboxy-1,3-benzothiazol-2-yl)-3-pyridinyl]-1,3-benzothiazole-6-carboxylic acid;2-[4-(5-carboxy-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[6-(6-carboxy-1,3-benzothiazol-2-yl)-3-pyridinyl]-1,3-benzothiazole-6-carboxylic acid;2-[4-(5-carboxy-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-carboxylic acid
PubChem CID21291693
Molecular FormulaC43H23N5O10S2
Molecular Weight833.82 g/mol
Exact Mass833.09
IUPAC Name2-[6-(6-carboxy-1,3-benzothiazol-2-yl)-3-pyridinyl]-1,3-benzothiazole-6-carboxylic acid;2-[4-(5-carboxy-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc(-c4nc5ccc(C(=O)O)cc5s4)nc3)sc2c1.O=C(O)c1ccc2oc(-c3ccc(-c4nc5cc(C(=O)O)ccc5o4)cc3)nc2c1
InChIInChI=1S/C22H12N2O6.C21H11N3O4S2/c25-21(26)13-5-7-17-15(9-13)23-19(29-17)11-1-2-12(4-3-11)20-24-16-10-14(22(27)28)6-8-18(16)30-20;25-20(26)10-1-4-13-16(7-10)29-18(23-13)12-3-6-15(22-9-12)19-24-14-5-2-11(21(27)28)8-17(14)30-19/h1-10H,(H,25,26)(H,27,28);1-9H,(H,25,26)(H,27,28)
InChIKeyYUHRAFDMXDZNTN-UHFFFAOYSA-N
XLogP9.73
TPSA239.93 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.82
LogP ≤ 59.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 2-[6-(6-carboxy-1,3-benzothiazol-2-yl)-3-pyridinyl]-1,3-benzothiazole-6-carboxylic acid;2-[4-(5-carboxy-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(6-carboxy-1,3-benzothiazol-2-yl)-3-pyridinyl]-1,3-benzothiazole-6-carboxylic acid;2-[4-(5-carboxy-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-carboxylic acid?
The IUPAC name of 2-[6-(6-carboxy-1,3-benzothiazol-2-yl)-3-pyridinyl]-1,3-benzothiazole-6-carboxylic acid;2-[4-(5-carboxy-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-carboxylic acid (CID 21291693) is 2-[6-(6-carboxy-1,3-benzothiazol-2-yl)-3-pyridinyl]-1,3-benzothiazole-6-carboxylic acid;2-[4-(5-carboxy-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-carboxylic acid.
What is the SMILES notation for 2-[6-(6-carboxy-1,3-benzothiazol-2-yl)-3-pyridinyl]-1,3-benzothiazole-6-carboxylic acid;2-[4-(5-carboxy-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-carboxylic acid?
The canonical SMILES for 2-[6-(6-carboxy-1,3-benzothiazol-2-yl)-3-pyridinyl]-1,3-benzothiazole-6-carboxylic acid;2-[4-(5-carboxy-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-carboxylic acid is O=C(O)c1ccc2nc(-c3ccc(-c4nc5ccc(C(=O)O)cc5s4)nc3)sc2c1.O=C(O)c1ccc2oc(-c3ccc(-c4nc5cc(C(=O)O)ccc5o4)cc3)nc2c1.
What is the InChIKey of 2-[6-(6-carboxy-1,3-benzothiazol-2-yl)-3-pyridinyl]-1,3-benzothiazole-6-carboxylic acid;2-[4-(5-carboxy-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-carboxylic acid?
The InChIKey is YUHRAFDMXDZNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N2O6.C21H11N3O4S2/c25-21(26)13-5-7-17-15(9-13)23-19(29-17)11-1-2-12(4-3-11)20-24-16-10-14(22(27)28)6-8-18(16)30-20;25-20(26)10-1-4-13-16(7-10)29-18(23-13)12-3-6-15(22-9-12)19-24-14-5-2-11(21(27)28)8-17(14)30-19/h1-10H,(H,25,26)(H,27,28);1-9H,(H,25,26)(H,27,28).
What are the key properties of 2-[6-(6-carboxy-1,3-benzothiazol-2-yl)-3-pyridinyl]-1,3-benzothiazole-6-carboxylic acid;2-[4-(5-carboxy-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-carboxylic acid?
2-[6-(6-carboxy-1,3-benzothiazol-2-yl)-3-pyridinyl]-1,3-benzothiazole-6-carboxylic acid;2-[4-(5-carboxy-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-carboxylic acid has a molecular weight of 833.82 g/mol, XLogP of 9.73, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(6-carboxy-1,3-benzothiazol-2-yl)-3-pyridinyl]-1,3-benzothiazole-6-carboxylic acid;2-[4-(5-carboxy-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 21291693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).