6-methoxy-2-(5-methylsulfanyl-2-pyridinyl)-1,3-benzothiazole;6-methoxy-2-(5-methylsulfonyl-2-pyridinyl)-1,3-benzothiazole;6-methoxy-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazole

C45H41N7O5S5 — CID 157232153

IUPAC6-methoxy-2-(5-methylsulfanyl-2-pyridinyl)-1,3-benzothiazole;6-methoxy-2-(5-methylsulfonyl-2-pyridinyl)-1,3-benzothiazole;6-methoxy-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazole
SMILESCOc1ccc2nc(-c3ccc(N4CCCC4)nc3)sc2c1.COc1ccc2nc(-c3ccc(S(C)(=O)=O)cn3)sc2c1.COc1ccc2nc(-c3ccc(SC)cn3)sc2c1
InChIInChI=1S/C17H17N3OS.C14H12N2O3S2.C14H12N2OS2/c1-21-13-5-6-14-15(10-13)22-17(19-14)12-4-7-16(18-11-12)20-8-2-3-9-20;1-19-9-3-5-11-13(7-9)20-14(16-11)12-6-4-10(8-15-12)21(2,17)18;1-17-9-3-5-11-13(7-9)19-14(16-11)12-6-4-10(18-2)8-15-12/h4-7,10-11H,2-3,8-9H2,1H3;3-8H,1-2H3;3-8H,1-2H3
InChIKeyAUFMYYZAAAHLKA-UHFFFAOYSA-N
MW920.20 g/mol
LogP10.83
Rot. Bonds9

About 6-methoxy-2-(5-methylsulfanyl-2-pyridinyl)-1,3-benzothiazole;6-methoxy-2-(5-methylsulfonyl-2-pyridinyl)-1,3-benzothiazole;6-methoxy-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazole

6-methoxy-2-(5-methylsulfanyl-2-pyridinyl)-1,3-benzothiazole;6-methoxy-2-(5-methylsulfonyl-2-pyridinyl)-1,3-benzothiazole;6-methoxy-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazole (PubChem CID 157232153) has the molecular formula C45H41N7O5S5 and a molecular weight of 920.20 g/mol. Its IUPAC name is 6-methoxy-2-(5-methylsulfanyl-2-pyridinyl)-1,3-benzothiazole;6-methoxy-2-(5-methylsulfonyl-2-pyridinyl)-1,3-benzothiazole;6-methoxy-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-methoxy-2-(5-methylsulfanyl-2-pyridinyl)-1,3-benzothiazole;6-methoxy-2-(5-methylsulfonyl-2-pyridinyl)-1,3-benzothiazole;6-methoxy-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazole
PubChem CID157232153
Molecular FormulaC45H41N7O5S5
Molecular Weight920.20 g/mol
Exact Mass919.18
IUPAC Name6-methoxy-2-(5-methylsulfanyl-2-pyridinyl)-1,3-benzothiazole;6-methoxy-2-(5-methylsulfonyl-2-pyridinyl)-1,3-benzothiazole;6-methoxy-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazole
SMILESCOc1ccc2nc(-c3ccc(N4CCCC4)nc3)sc2c1.COc1ccc2nc(-c3ccc(S(C)(=O)=O)cn3)sc2c1.COc1ccc2nc(-c3ccc(SC)cn3)sc2c1
InChIInChI=1S/C17H17N3OS.C14H12N2O3S2.C14H12N2OS2/c1-21-13-5-6-14-15(10-13)22-17(19-14)12-4-7-16(18-11-12)20-8-2-3-9-20;1-19-9-3-5-11-13(7-9)20-14(16-11)12-6-4-10(8-15-12)21(2,17)18;1-17-9-3-5-11-13(7-9)19-14(16-11)12-6-4-10(18-2)8-15-12/h4-7,10-11H,2-3,8-9H2,1H3;3-8H,1-2H3;3-8H,1-2H3
InChIKeyAUFMYYZAAAHLKA-UHFFFAOYSA-N
XLogP10.83
TPSA142.41 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.20
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 6-methoxy-2-(5-methylsulfanyl-2-pyridinyl)-1,3-benzothiazole;6-methoxy-2-(5-methylsulfonyl-2-pyridinyl)-1,3-benzothiazole;6-methoxy-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazole with MolForge

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Related Compounds

N-(6-methoxybenzo[d]thiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-(thiophen-2-ylsulfonyl)piperidine-4-carboxamide
CID 16824078
N-(6-methoxybenzo[d]thiazol-2-yl)-N-(pyridin-3-ylmethyl)benzo[d]thiazole-2-carboxamide
CID 40982918
2-[6-[4-(2-Fluoroethyl)piperidin-1-yl]-3-pyridinyl]-6-methoxy-1,3-benzothiazole
CID 146172034
6-Methoxy-2-(6-piperazin-1-ylpyridin-3-yl)-1,3-benzothiazole
CID 24803238
6-Methoxy-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazole
CID 24803239
5-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)pyridin-2-amine
CID 24803724
N-ethyl-5-(6-methoxy-1,3-benzothiazol-2-yl)-N-methylpyridin-2-amine
CID 24803889
6-Methoxy-2-(6-pyrrolidin-1-ylpyridin-3-yl)-1,3-benzothiazole
CID 24804401
4-[5-(6-Methoxy-1,3-benzothiazol-2-yl)-2-pyridinyl]morpholine
CID 57553396
Tert-butyl 4-[5-(6-methoxy-1,3-benzothiazol-2-yl)pyridin-2-yl]piperazine-1-carboxylate
CID 57553407
2-[6-(4-Tert-butylpiperazin-1-yl)-3-pyridinyl]-6-methoxy-1,3-benzothiazole
CID 69317835
4-[5-(6-Methoxy-1,3-benzothiazol-2-yl)-2-pyridinyl]piperazine-1-carboxylic acid
CID 123937349

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-(5-methylsulfanyl-2-pyridinyl)-1,3-benzothiazole;6-methoxy-2-(5-methylsulfonyl-2-pyridinyl)-1,3-benzothiazole;6-methoxy-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazole?
The IUPAC name of 6-methoxy-2-(5-methylsulfanyl-2-pyridinyl)-1,3-benzothiazole;6-methoxy-2-(5-methylsulfonyl-2-pyridinyl)-1,3-benzothiazole;6-methoxy-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazole (CID 157232153) is 6-methoxy-2-(5-methylsulfanyl-2-pyridinyl)-1,3-benzothiazole;6-methoxy-2-(5-methylsulfonyl-2-pyridinyl)-1,3-benzothiazole;6-methoxy-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazole.
What is the SMILES notation for 6-methoxy-2-(5-methylsulfanyl-2-pyridinyl)-1,3-benzothiazole;6-methoxy-2-(5-methylsulfonyl-2-pyridinyl)-1,3-benzothiazole;6-methoxy-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazole?
The canonical SMILES for 6-methoxy-2-(5-methylsulfanyl-2-pyridinyl)-1,3-benzothiazole;6-methoxy-2-(5-methylsulfonyl-2-pyridinyl)-1,3-benzothiazole;6-methoxy-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazole is COc1ccc2nc(-c3ccc(N4CCCC4)nc3)sc2c1.COc1ccc2nc(-c3ccc(S(C)(=O)=O)cn3)sc2c1.COc1ccc2nc(-c3ccc(SC)cn3)sc2c1.
What is the InChIKey of 6-methoxy-2-(5-methylsulfanyl-2-pyridinyl)-1,3-benzothiazole;6-methoxy-2-(5-methylsulfonyl-2-pyridinyl)-1,3-benzothiazole;6-methoxy-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazole?
The InChIKey is AUFMYYZAAAHLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS.C14H12N2O3S2.C14H12N2OS2/c1-21-13-5-6-14-15(10-13)22-17(19-14)12-4-7-16(18-11-12)20-8-2-3-9-20;1-19-9-3-5-11-13(7-9)20-14(16-11)12-6-4-10(8-15-12)21(2,17)18;1-17-9-3-5-11-13(7-9)19-14(16-11)12-6-4-10(18-2)8-15-12/h4-7,10-11H,2-3,8-9H2,1H3;3-8H,1-2H3;3-8H,1-2H3.
What are the key properties of 6-methoxy-2-(5-methylsulfanyl-2-pyridinyl)-1,3-benzothiazole;6-methoxy-2-(5-methylsulfonyl-2-pyridinyl)-1,3-benzothiazole;6-methoxy-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazole?
6-methoxy-2-(5-methylsulfanyl-2-pyridinyl)-1,3-benzothiazole;6-methoxy-2-(5-methylsulfonyl-2-pyridinyl)-1,3-benzothiazole;6-methoxy-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazole has a molecular weight of 920.20 g/mol, XLogP of 10.83, 9 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-(5-methylsulfanyl-2-pyridinyl)-1,3-benzothiazole;6-methoxy-2-(5-methylsulfonyl-2-pyridinyl)-1,3-benzothiazole;6-methoxy-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazole is sourced from PubChem (CID 157232153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).