4-(5-methoxy-1,3-benzothiazol-2-yl)pyridine-3-carbonitrile;2-[6-(methylamino)-3-pyridinyl]-1,3-benzothiazol-5-ol;2-[2-(methylamino)pyrimidin-5-yl]-1,3-benzothiazol-5-ol

C39H30N10O3S3 — CID 142322415

IUPAC4-(5-methoxy-1,3-benzothiazol-2-yl)pyridine-3-carbonitrile;2-[6-(methylamino)-3-pyridinyl]-1,3-benzothiazol-5-ol;2-[2-(methylamino)pyrimidin-5-yl]-1,3-benzothiazol-5-ol
SMILESCNc1ccc(-c2nc3cc(O)ccc3s2)cn1.CNc1ncc(-c2nc3cc(O)ccc3s2)cn1.COc1ccc2sc(-c3ccncc3C#N)nc2c1
InChIInChI=1S/C14H9N3OS.C13H11N3OS.C12H10N4OS/c1-18-10-2-3-13-12(6-10)17-14(19-13)11-4-5-16-8-9(11)7-15;1-14-12-5-2-8(7-15-12)13-16-10-6-9(17)3-4-11(10)18-13;1-13-12-14-5-7(6-15-12)11-16-9-4-8(17)2-3-10(9)18-11/h2-6,8H,1H3;2-7,17H,1H3,(H,14,15);2-6,17H,1H3,(H,13,14,15)
InChIKeyYJEGGKJNFZNGDP-UHFFFAOYSA-N
MW782.94 g/mol
LogP8.84
Rot. Bonds6

About 4-(5-methoxy-1,3-benzothiazol-2-yl)pyridine-3-carbonitrile;2-[6-(methylamino)-3-pyridinyl]-1,3-benzothiazol-5-ol;2-[2-(methylamino)pyrimidin-5-yl]-1,3-benzothiazol-5-ol

4-(5-methoxy-1,3-benzothiazol-2-yl)pyridine-3-carbonitrile;2-[6-(methylamino)-3-pyridinyl]-1,3-benzothiazol-5-ol;2-[2-(methylamino)pyrimidin-5-yl]-1,3-benzothiazol-5-ol (PubChem CID 142322415) has the molecular formula C39H30N10O3S3 and a molecular weight of 782.94 g/mol. Its IUPAC name is 4-(5-methoxy-1,3-benzothiazol-2-yl)pyridine-3-carbonitrile;2-[6-(methylamino)-3-pyridinyl]-1,3-benzothiazol-5-ol;2-[2-(methylamino)pyrimidin-5-yl]-1,3-benzothiazol-5-ol.

Molecular Properties

Compound Name4-(5-methoxy-1,3-benzothiazol-2-yl)pyridine-3-carbonitrile;2-[6-(methylamino)-3-pyridinyl]-1,3-benzothiazol-5-ol;2-[2-(methylamino)pyrimidin-5-yl]-1,3-benzothiazol-5-ol
PubChem CID142322415
Molecular FormulaC39H30N10O3S3
Molecular Weight782.94 g/mol
Exact Mass782.17
IUPAC Name4-(5-methoxy-1,3-benzothiazol-2-yl)pyridine-3-carbonitrile;2-[6-(methylamino)-3-pyridinyl]-1,3-benzothiazol-5-ol;2-[2-(methylamino)pyrimidin-5-yl]-1,3-benzothiazol-5-ol
SMILESCNc1ccc(-c2nc3cc(O)ccc3s2)cn1.CNc1ncc(-c2nc3cc(O)ccc3s2)cn1.COc1ccc2sc(-c3ccncc3C#N)nc2c1
InChIInChI=1S/C14H9N3OS.C13H11N3OS.C12H10N4OS/c1-18-10-2-3-13-12(6-10)17-14(19-13)11-4-5-16-8-9(11)7-15;1-14-12-5-2-8(7-15-12)13-16-10-6-9(17)3-4-11(10)18-13;1-13-12-14-5-7(6-15-12)11-16-9-4-8(17)2-3-10(9)18-11/h2-6,8H,1H3;2-7,17H,1H3,(H,14,15);2-6,17H,1H3,(H,13,14,15)
InChIKeyYJEGGKJNFZNGDP-UHFFFAOYSA-N
XLogP8.84
TPSA187.77 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.94
LogP ≤ 58.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 4-(5-methoxy-1,3-benzothiazol-2-yl)pyridine-3-carbonitrile;2-[6-(methylamino)-3-pyridinyl]-1,3-benzothiazol-5-ol;2-[2-(methylamino)pyrimidin-5-yl]-1,3-benzothiazol-5-ol with MolForge

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Related Compounds

2-tert-butyl-1,3-benzothiazole;2-tert-butyl-6-methoxypyridine;6-tert-butylpyrazin-2-amine;2-tert-butylpyridine-4-carbonitrile;(6-tert-butyl-3-pyridinyl)methanol;4-tert-butyl-5H-pyrrolo[3,2-d]pyrimidine;2-tert-butyl-6-(trifluoromethyl)pyridine
CID 157481452
4-[4-[(2-Chloro-1,3-thiazol-5-yl)methoxy]-2-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenol
CID 60204765
2-[3,3-bis(1,3-benzothiazol-2-yl)-2-(pyridin-3-ylmethoxy)-4H-pyrimidin-3-ium-4-yl]-2-[2-[2-(4-methoxyphenyl)ethoxy]pyrimidin-4-yl]acetonitrile
CID 69637880
2-(7-Methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)-3-(methylamino)imidazo[1,2-a]pyridine-7-carbonitrile
CID 118902667
4-[[5-(1,3-Benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol
CID 123541846
2-[3-[[5-(1,3-Benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]-4-pyridinyl]amino]cyclopentyl]propan-2-ol
CID 137448125
2-[6-(dimethylamino)-3-pyridinyl]-1,3-benzothiazol-6-ol;2-[6-(ethylamino)-3-pyridinyl]-1,3-benzothiazol-6-ol;N-ethyl-5-(6-methoxy-1,3-benzothiazol-2-yl)pyridin-2-amine;5-(5-methoxy-1,3-benzothiazol-2-yl)-N-methylpyridin-2-amine;2-(2-methoxypyrimidin-5-yl)-1,3-benzothiazole;2-[6-(methylamino)-3-pyridinyl]-1,3-benzothiazol-5-amine;2-[6-(methylamino)-3-pyridinyl]-1,3-benzothiazol-5-ol
CID 157600867
2-[6-(dimethylamino)-3-pyridinyl]-1,3-benzothiazol-6-ol;2-[6-(ethylamino)-3-pyridinyl]-1,3-benzothiazol-6-ol;N-ethyl-5-(6-methoxy-1,3-benzothiazol-2-yl)pyridin-2-amine;5-(6-methoxy-1,3-benzothiazol-2-yl)-N,N-dimethylpyridin-2-amine;5-(5-methoxy-1,3-benzothiazol-2-yl)-N-methylpyridin-2-amine;2-(2-methoxypyrimidin-5-yl)-1,3-benzothiazole;2-[6-(methylamino)-3-pyridinyl]-1,3-benzothiazol-5-amine;2-[6-(methylamino)-3-pyridinyl]-1,3-benzothiazol-5-ol
CID 157608996
2-(5-fluoro-1,3-benzothiazol-2-yl)cyclopenta-1,4-diene-1-carboxylic acid;[4-(5-fluoro-1,3-benzothiazol-2-yl)-2-pyridinyl]methanamine;[6-(5-fluoro-1,3-benzothiazol-2-yl)-3-pyridinyl]methanamine;2-(5-fluoro-3-pyridinyl)-5-methoxy-1,3-benzothiazole;2-(6-fluoro-2-pyridinyl)-5-methoxy-1,3-benzothiazole;2-(6-fluoro-3-pyridinyl)-5-methoxy-1,3-benzothiazole;5-(5-methoxy-1,3-benzothiazol-2-yl)-N-methylpyridin-2-amine;4-(5-methoxy-1,3-benzothiazol-2-yl)pyridine-3-carbonitrile;2-[6-(methylamino)-3-pyridinyl]-1,3-benzothiazol-5-ol;2-[2-(methylamino)pyrimidin-5-yl]-1,3-benzothiazol-5-ol
CID 157672878
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CID 158236659
2-(1,3-Benzothiazol-2-yl)-2-(2-chloro-6-methylpyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-chloropyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2,6-dimethoxypyrimidin-4-yl)acetonitrile
CID 158291413
2-(1,3-Benzothiazol-2-yl)-2-[2-(4-methoxyphenoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-methoxypyrimidin-4-yl)acetonitrile
CID 158337123

Frequently Asked Questions

What is the IUPAC name of 4-(5-methoxy-1,3-benzothiazol-2-yl)pyridine-3-carbonitrile;2-[6-(methylamino)-3-pyridinyl]-1,3-benzothiazol-5-ol;2-[2-(methylamino)pyrimidin-5-yl]-1,3-benzothiazol-5-ol?
The IUPAC name of 4-(5-methoxy-1,3-benzothiazol-2-yl)pyridine-3-carbonitrile;2-[6-(methylamino)-3-pyridinyl]-1,3-benzothiazol-5-ol;2-[2-(methylamino)pyrimidin-5-yl]-1,3-benzothiazol-5-ol (CID 142322415) is 4-(5-methoxy-1,3-benzothiazol-2-yl)pyridine-3-carbonitrile;2-[6-(methylamino)-3-pyridinyl]-1,3-benzothiazol-5-ol;2-[2-(methylamino)pyrimidin-5-yl]-1,3-benzothiazol-5-ol.
What is the SMILES notation for 4-(5-methoxy-1,3-benzothiazol-2-yl)pyridine-3-carbonitrile;2-[6-(methylamino)-3-pyridinyl]-1,3-benzothiazol-5-ol;2-[2-(methylamino)pyrimidin-5-yl]-1,3-benzothiazol-5-ol?
The canonical SMILES for 4-(5-methoxy-1,3-benzothiazol-2-yl)pyridine-3-carbonitrile;2-[6-(methylamino)-3-pyridinyl]-1,3-benzothiazol-5-ol;2-[2-(methylamino)pyrimidin-5-yl]-1,3-benzothiazol-5-ol is CNc1ccc(-c2nc3cc(O)ccc3s2)cn1.CNc1ncc(-c2nc3cc(O)ccc3s2)cn1.COc1ccc2sc(-c3ccncc3C#N)nc2c1.
What is the InChIKey of 4-(5-methoxy-1,3-benzothiazol-2-yl)pyridine-3-carbonitrile;2-[6-(methylamino)-3-pyridinyl]-1,3-benzothiazol-5-ol;2-[2-(methylamino)pyrimidin-5-yl]-1,3-benzothiazol-5-ol?
The InChIKey is YJEGGKJNFZNGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3OS.C13H11N3OS.C12H10N4OS/c1-18-10-2-3-13-12(6-10)17-14(19-13)11-4-5-16-8-9(11)7-15;1-14-12-5-2-8(7-15-12)13-16-10-6-9(17)3-4-11(10)18-13;1-13-12-14-5-7(6-15-12)11-16-9-4-8(17)2-3-10(9)18-11/h2-6,8H,1H3;2-7,17H,1H3,(H,14,15);2-6,17H,1H3,(H,13,14,15).
What are the key properties of 4-(5-methoxy-1,3-benzothiazol-2-yl)pyridine-3-carbonitrile;2-[6-(methylamino)-3-pyridinyl]-1,3-benzothiazol-5-ol;2-[2-(methylamino)pyrimidin-5-yl]-1,3-benzothiazol-5-ol?
4-(5-methoxy-1,3-benzothiazol-2-yl)pyridine-3-carbonitrile;2-[6-(methylamino)-3-pyridinyl]-1,3-benzothiazol-5-ol;2-[2-(methylamino)pyrimidin-5-yl]-1,3-benzothiazol-5-ol has a molecular weight of 782.94 g/mol, XLogP of 8.84, 6 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methoxy-1,3-benzothiazol-2-yl)pyridine-3-carbonitrile;2-[6-(methylamino)-3-pyridinyl]-1,3-benzothiazol-5-ol;2-[2-(methylamino)pyrimidin-5-yl]-1,3-benzothiazol-5-ol is sourced from PubChem (CID 142322415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).