2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methylpyridazine;2-methylpyridine;2-methylpyrimidine;5-methylthiadiazole;2-methyl-1,3-thiazole

C39H42N10OS3 — CID 157071653

IUPAC2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methylpyridazine;2-methylpyridine;2-methylpyrimidine;5-methylthiadiazole;2-methyl-1,3-thiazole
SMILESCc1ccccn1.Cc1cccnn1.Cc1cnns1.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.Cc1ncccn1.Cc1nccs1
InChIInChI=1S/C8H7NO.C8H7NS.C6H7N.2C5H6N2.C4H5NS.C3H4N2S/c2*1-6-9-7-4-2-3-5-8(7)10-6;1-6-4-2-3-5-7-6;1-5-6-3-2-4-7-5;1-5-3-2-4-6-7-5;1-4-5-2-3-6-4;1-3-2-4-5-6-3/h2*2-5H,1H3;2-5H,1H3;2*2-4H,1H3;2-3H,1H3;2H,1H3
InChIKeyACMSEFOWQMPPIP-UHFFFAOYSA-N
MW763.04 g/mol
LogP10.00
Rot. Bonds

About 2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methylpyridazine;2-methylpyridine;2-methylpyrimidine;5-methylthiadiazole;2-methyl-1,3-thiazole

2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methylpyridazine;2-methylpyridine;2-methylpyrimidine;5-methylthiadiazole;2-methyl-1,3-thiazole (PubChem CID 157071653) has the molecular formula C39H42N10OS3 and a molecular weight of 763.04 g/mol. Its IUPAC name is 2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methylpyridazine;2-methylpyridine;2-methylpyrimidine;5-methylthiadiazole;2-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methylpyridazine;2-methylpyridine;2-methylpyrimidine;5-methylthiadiazole;2-methyl-1,3-thiazole
PubChem CID157071653
Molecular FormulaC39H42N10OS3
Molecular Weight763.04 g/mol
Exact Mass762.27
IUPAC Name2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methylpyridazine;2-methylpyridine;2-methylpyrimidine;5-methylthiadiazole;2-methyl-1,3-thiazole
SMILESCc1ccccn1.Cc1cccnn1.Cc1cnns1.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.Cc1ncccn1.Cc1nccs1
InChIInChI=1S/C8H7NO.C8H7NS.C6H7N.2C5H6N2.C4H5NS.C3H4N2S/c2*1-6-9-7-4-2-3-5-8(7)10-6;1-6-4-2-3-5-7-6;1-5-6-3-2-4-7-5;1-5-3-2-4-6-7-5;1-4-5-2-3-6-4;1-3-2-4-5-6-3/h2*2-5H,1H3;2-5H,1H3;2*2-4H,1H3;2-3H,1H3;2H,1H3
InChIKeyACMSEFOWQMPPIP-UHFFFAOYSA-N
XLogP10.00
TPSA142.04 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.04
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methylpyridazine;2-methylpyridine;2-methylpyrimidine;5-methylthiadiazole;2-methyl-1,3-thiazole with MolForge

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Related Compounds

2,3-dimethyl-1,3-benzothiazol-3-ium;2,3-dimethyl-2H-1,3-benzoxazole;2,3-dimethyl-1,3-oxazol-3-ium;1,2-dimethylpyrimidin-1-ium;1,2-dimethyl-5-(trifluoromethyl)pyridin-1-ium;3-methyldithiol-1-ium;2-methyl-1,3-oxazole;2-methylpyrylium;2-methylthiopyrylium;1,2,3-trimethylbenzimidazol-3-ium;1,2,3-trimethyl-2H-imidazole-1,3-diium;1,2,3-trimethylpyrazol-1-ium;1,4,5-trimethyl-1,2,4-triazol-4-ium
CID 160116091
1-Methoxy-4-methylbenzene;2-methyl-1,3-benzoxazole;2-methylpyrimidine;2-methyl-[1,3]thiazolo[5,4-b]pyridine;2-methyl-4-thiophen-2-ylpyrimidine;2-methyl-5-(trifluoromethyl)pyridine
CID 161612024
2-[5-(5-Pyrimidin-2-yl-1,3-benzothiazol-2-yl)triazin-4-yl]-1,3-benzoxazole
CID 141071770
[(3Z,6Z)-5-diphenylboranyl-1,4-dimethyl-3,6-bis[(2-methyl-[1,3]thiazolo[4,5-f][1,3]benzoxazol-6-yl)-pyrimidin-2-ylmethylidene]pyrrolo[3,4-c]pyrrol-2-yl]-diphenylborane
CID 147778751
cumene;ethane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;propan-2-ylcyclohexane;1-propan-2-ylcyclohexene;3-propan-2-ylcyclohexene;4-propan-2-ylcyclohexene;3-propan-2-ylpyridazine;3-propan-2-ylpyridine
CID 157055442
2,4-Dimethyl-7-(4-methylphenyl)-3a,7a-dihydro-1,3-benzoxazole;ethane;2-methyl-6-(4-methylphenyl)-1,3-benzoxazole;2-methyl-5-(4-methylphenyl)furan;3-methyl-1-(4-methylphenyl)pyrazole;2-methyl-5-(4-methylphenyl)pyrimidine;5-methyl-2-(4-methylphenyl)pyrimidine;4-methyl-2-(4-methylphenyl)-1,3-thiazole;5-methyl-2-(4-methylphenyl)-1,3-thiazole;2-methyl-5-(4-methylphenyl)thiophene;4-methyl-2-(4-methylphenyl)thiophene;2,3,5-trimethyl-6-(4-methylphenyl)thieno[3,2-b]thiophene;2,3,6-trimethyl-5-(4-methylphenyl)thieno[3,2-b]thiophene
CID 157060617
2,5-Dimethylfuran;1,5-dimethylpyrazole;1,2-dimethylpyrrole;2-methylfuran;2-methyl-1,3-oxazole;2-methylpyrazine;2-methylpyridine;2-methylpyrimidine;2-methyl-1,3-thiazole
CID 157063733
Bis(2,3-dimethylimidazo[1,2-a]pyridine);ethane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1,3-oxazole;2-methyl-1,3-thiazole;3,4,5-trimethyl-1,2,4-triazole
CID 157088291
2,4-Dimethyl-7-(4-methylphenyl)-3a,7a-dihydro-1,3-benzoxazole;ethane;2-methyl-6-(4-methylphenyl)-1,3-benzoxazole;2-methyl-5-(4-methylphenyl)furan;3-methyl-1-(4-methylphenyl)pyrazole;2-methyl-5-(4-methylphenyl)pyrimidine;5-methyl-2-(4-methylphenyl)pyrimidine;4-methyl-2-(4-methylphenyl)-1,3-thiazole;5-methyl-2-(4-methylphenyl)-1,3-thiazole;2-methyl-5-(4-methylphenyl)thiophene;2,3,6-trimethyl-5-(4-methylphenyl)thieno[3,2-b]thiophene
CID 157136221
2,5-Di(propan-2-yl)furan;bis(2,5-di(propan-2-yl)-1,3-oxazole);2,5-di(propan-2-yl)pyrazine;2,6-di(propan-2-yl)pyrazine;bis(3,5-di(propan-2-yl)pyridazine);3,6-di(propan-2-yl)pyridazine;bis(2,4-di(propan-2-yl)pyridine);bis(2,5-di(propan-2-yl)pyridine);2,6-di(propan-2-yl)pyridine;3,5-di(propan-2-yl)pyridine;bis(2,4-di(propan-2-yl)pyrimidine);bis(2,5-di(propan-2-yl)pyrimidine);4,6-di(propan-2-yl)pyrimidine;bis(2,5-di(propan-2-yl)-1,3-thiazole);2,5-di(propan-2-yl)thiophene
CID 157281708
1,2-Dimethylbenzimidazole;2,3-dimethylimidazo[4,5-b]pyridine;ethane;methane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-[1,3]oxazolo[5,4-b]pyridine;2-methyl-[1,3]thiazolo[5,4-b]pyridine;2-methyltriazolo[4,5-b]pyridine;2-methyltriazolo[4,5-d]pyrimidine
CID 157338423
1,2-dimethylimidazole;1,2-dimethylpyrrole;methane;tris(2-methylcyclopenta-1,3-diene);2-methylfuran;3-methylfuran;bis(2-methyl-1,3-oxazole);2-methylpyrazine;3-methylpyridazine;bis(2-methylpyridine);3-methylpyridine;2-methylpyrimidine;5-methyl-3H-pyrrole;2-methyl-1,3-thiazole;2-methylthiophene;toluene
CID 157358559

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methylpyridazine;2-methylpyridine;2-methylpyrimidine;5-methylthiadiazole;2-methyl-1,3-thiazole?
The IUPAC name of 2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methylpyridazine;2-methylpyridine;2-methylpyrimidine;5-methylthiadiazole;2-methyl-1,3-thiazole (CID 157071653) is 2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methylpyridazine;2-methylpyridine;2-methylpyrimidine;5-methylthiadiazole;2-methyl-1,3-thiazole.
What is the SMILES notation for 2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methylpyridazine;2-methylpyridine;2-methylpyrimidine;5-methylthiadiazole;2-methyl-1,3-thiazole?
The canonical SMILES for 2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methylpyridazine;2-methylpyridine;2-methylpyrimidine;5-methylthiadiazole;2-methyl-1,3-thiazole is Cc1ccccn1.Cc1cccnn1.Cc1cnns1.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.Cc1ncccn1.Cc1nccs1.
What is the InChIKey of 2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methylpyridazine;2-methylpyridine;2-methylpyrimidine;5-methylthiadiazole;2-methyl-1,3-thiazole?
The InChIKey is ACMSEFOWQMPPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO.C8H7NS.C6H7N.2C5H6N2.C4H5NS.C3H4N2S/c2*1-6-9-7-4-2-3-5-8(7)10-6;1-6-4-2-3-5-7-6;1-5-6-3-2-4-7-5;1-5-3-2-4-6-7-5;1-4-5-2-3-6-4;1-3-2-4-5-6-3/h2*2-5H,1H3;2-5H,1H3;2*2-4H,1H3;2-3H,1H3;2H,1H3.
What are the key properties of 2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methylpyridazine;2-methylpyridine;2-methylpyrimidine;5-methylthiadiazole;2-methyl-1,3-thiazole?
2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methylpyridazine;2-methylpyridine;2-methylpyrimidine;5-methylthiadiazole;2-methyl-1,3-thiazole has a molecular weight of 763.04 g/mol, XLogP of 10.00, 0 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methylpyridazine;2-methylpyridine;2-methylpyrimidine;5-methylthiadiazole;2-methyl-1,3-thiazole is sourced from PubChem (CID 157071653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).