3-hydroxy-5-[2-[(3-hydroxypyridine-2-carbonyl)amino]-4-methyl-1,3-benzothiazol-6-yl]-N-(6-phenoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide

C33H22N6O5S2 — CID 139337463

IUPAC3-hydroxy-5-[2-[(3-hydroxypyridine-2-carbonyl)amino]-4-methyl-1,3-benzothiazol-6-yl]-N-(6-phenoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide
SMILESCc1cc(-c2cnc(C(=O)Nc3nc4ccc(Oc5ccccc5)cc4s3)c(O)c2)cc2sc(NC(=O)c3ncccc3O)nc12
InChIInChI=1S/C33H22N6O5S2/c1-17-12-18(14-26-27(17)37-33(46-26)39-30(42)28-23(40)8-5-11-34-28)19-13-24(41)29(35-16-19)31(43)38-32-36-22-10-9-21(15-25(22)45-32)44-20-6-3-2-4-7-20/h2-16,40-41H,1H3,(H,36,38,43)(H,37,39,42)
InChIKeyXSTNVMVOFRAXIE-UHFFFAOYSA-N
MW646.71 g/mol
LogP7.38
Rot. Bonds7

About 3-hydroxy-5-[2-[(3-hydroxypyridine-2-carbonyl)amino]-4-methyl-1,3-benzothiazol-6-yl]-N-(6-phenoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide

3-hydroxy-5-[2-[(3-hydroxypyridine-2-carbonyl)amino]-4-methyl-1,3-benzothiazol-6-yl]-N-(6-phenoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide (PubChem CID 139337463) has the molecular formula C33H22N6O5S2 and a molecular weight of 646.71 g/mol. Its IUPAC name is 3-hydroxy-5-[2-[(3-hydroxypyridine-2-carbonyl)amino]-4-methyl-1,3-benzothiazol-6-yl]-N-(6-phenoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-hydroxy-5-[2-[(3-hydroxypyridine-2-carbonyl)amino]-4-methyl-1,3-benzothiazol-6-yl]-N-(6-phenoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide
PubChem CID139337463
Molecular FormulaC33H22N6O5S2
Molecular Weight646.71 g/mol
Exact Mass646.11
IUPAC Name3-hydroxy-5-[2-[(3-hydroxypyridine-2-carbonyl)amino]-4-methyl-1,3-benzothiazol-6-yl]-N-(6-phenoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide
SMILESCc1cc(-c2cnc(C(=O)Nc3nc4ccc(Oc5ccccc5)cc4s3)c(O)c2)cc2sc(NC(=O)c3ncccc3O)nc12
InChIInChI=1S/C33H22N6O5S2/c1-17-12-18(14-26-27(17)37-33(46-26)39-30(42)28-23(40)8-5-11-34-28)19-13-24(41)29(35-16-19)31(43)38-32-36-22-10-9-21(15-25(22)45-32)44-20-6-3-2-4-7-20/h2-16,40-41H,1H3,(H,36,38,43)(H,37,39,42)
InChIKeyXSTNVMVOFRAXIE-UHFFFAOYSA-N
XLogP7.38
TPSA159.45 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500646.71
LogP ≤ 57.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

N-[6-[(2-chloro-4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]-3-hydroxy-5-[4-[[2-[(3-hydroxypyridine-2-carbonyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]pyridine-2-carboxamide
CID 139337554
N-(6-phenoxy-1,3-benzothiazol-2-yl)pyridine-4-carboxamide
CID 2090733
2,5-dimethyl-N-(6-phenoxy-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide
CID 71890744
3-hydroxy-N-[6-[hydroxy(phenyl)methyl]-1,3-benzothiazol-2-yl]pyridine-2-carboxamide
CID 139337427
4-acetamido-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
CID 8749066
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 3536818
3-methyl-4-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
CID 7948430
benzyl 2-[(3-hydroxypyridine-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
CID 139337507
2-(3-aminopropoxy)-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
CID 45267313
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 43854824
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 1346004
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-phenoxyphenoxy)acetamide
CID 2347857

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-[2-[(3-hydroxypyridine-2-carbonyl)amino]-4-methyl-1,3-benzothiazol-6-yl]-N-(6-phenoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide?
The IUPAC name of 3-hydroxy-5-[2-[(3-hydroxypyridine-2-carbonyl)amino]-4-methyl-1,3-benzothiazol-6-yl]-N-(6-phenoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide (CID 139337463) is 3-hydroxy-5-[2-[(3-hydroxypyridine-2-carbonyl)amino]-4-methyl-1,3-benzothiazol-6-yl]-N-(6-phenoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide.
What is the SMILES notation for 3-hydroxy-5-[2-[(3-hydroxypyridine-2-carbonyl)amino]-4-methyl-1,3-benzothiazol-6-yl]-N-(6-phenoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide?
The canonical SMILES for 3-hydroxy-5-[2-[(3-hydroxypyridine-2-carbonyl)amino]-4-methyl-1,3-benzothiazol-6-yl]-N-(6-phenoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide is Cc1cc(-c2cnc(C(=O)Nc3nc4ccc(Oc5ccccc5)cc4s3)c(O)c2)cc2sc(NC(=O)c3ncccc3O)nc12.
What is the InChIKey of 3-hydroxy-5-[2-[(3-hydroxypyridine-2-carbonyl)amino]-4-methyl-1,3-benzothiazol-6-yl]-N-(6-phenoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide?
The InChIKey is XSTNVMVOFRAXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22N6O5S2/c1-17-12-18(14-26-27(17)37-33(46-26)39-30(42)28-23(40)8-5-11-34-28)19-13-24(41)29(35-16-19)31(43)38-32-36-22-10-9-21(15-25(22)45-32)44-20-6-3-2-4-7-20/h2-16,40-41H,1H3,(H,36,38,43)(H,37,39,42).
What are the key properties of 3-hydroxy-5-[2-[(3-hydroxypyridine-2-carbonyl)amino]-4-methyl-1,3-benzothiazol-6-yl]-N-(6-phenoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide?
3-hydroxy-5-[2-[(3-hydroxypyridine-2-carbonyl)amino]-4-methyl-1,3-benzothiazol-6-yl]-N-(6-phenoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide has a molecular weight of 646.71 g/mol, XLogP of 7.38, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-[2-[(3-hydroxypyridine-2-carbonyl)amino]-4-methyl-1,3-benzothiazol-6-yl]-N-(6-phenoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide is sourced from PubChem (CID 139337463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).