4-[(4,5-dimethylthiophen-3-yl)methylsulfanylmethyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole

C19H21NOS2 — CID 20913913

IUPAC4-[(4,5-dimethylthiophen-3-yl)methylsulfanylmethyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole
SMILESCc1cccc(-c2nc(CSCc3csc(C)c3C)c(C)o2)c1
InChIInChI=1S/C19H21NOS2/c1-12-6-5-7-16(8-12)19-20-18(14(3)21-19)11-22-9-17-10-23-15(4)13(17)2/h5-8,10H,9,11H2,1-4H3
InChIKeyOQOFFIPRMGEVTA-UHFFFAOYSA-N
MW343.52 g/mol
LogP6.07
Rot. Bonds5

About 4-[(4,5-dimethylthiophen-3-yl)methylsulfanylmethyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole

4-[(4,5-dimethylthiophen-3-yl)methylsulfanylmethyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole (PubChem CID 20913913) has the molecular formula C19H21NOS2 and a molecular weight of 343.52 g/mol. Its IUPAC name is 4-[(4,5-dimethylthiophen-3-yl)methylsulfanylmethyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name4-[(4,5-dimethylthiophen-3-yl)methylsulfanylmethyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole
PubChem CID20913913
Molecular FormulaC19H21NOS2
Molecular Weight343.52 g/mol
Exact Mass343.11
IUPAC Name4-[(4,5-dimethylthiophen-3-yl)methylsulfanylmethyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole
SMILESCc1cccc(-c2nc(CSCc3csc(C)c3C)c(C)o2)c1
InChIInChI=1S/C19H21NOS2/c1-12-6-5-7-16(8-12)19-20-18(14(3)21-19)11-22-9-17-10-23-15(4)13(17)2/h5-8,10H,9,11H2,1-4H3
InChIKeyOQOFFIPRMGEVTA-UHFFFAOYSA-N
XLogP6.07
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.52
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;4-ethyl-5-methyl-2-(3-methylphenyl)-1,3-oxazole
CID 142936057
5-methyl-2-(4-methylphenyl)-4-[(5-methylthiophen-3-yl)methylsulfanylmethyl]-1,3-oxazole
CID 20913911
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CID 20860291
2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-phenylethyl)acetamide
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5-methyl-4-[[1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-(3-methylphenyl)-1,3-oxazole chloride
CID 146061434
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide
CID 92662552
4-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]morpholine
CID 30851824
4,12-dimethyl-9-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 22552577
N-methyl-1-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]methanamine
CID 26321974
2-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]-N-[2-([1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl)ethyl]acetamide
CID 110627643
4-ethyl-5-methyl-2-(3-phenylphenyl)-1,3-oxazole
CID 91508393
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CID 20860257

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethylthiophen-3-yl)methylsulfanylmethyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole?
The IUPAC name of 4-[(4,5-dimethylthiophen-3-yl)methylsulfanylmethyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole (CID 20913913) is 4-[(4,5-dimethylthiophen-3-yl)methylsulfanylmethyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole.
What is the SMILES notation for 4-[(4,5-dimethylthiophen-3-yl)methylsulfanylmethyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole?
The canonical SMILES for 4-[(4,5-dimethylthiophen-3-yl)methylsulfanylmethyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole is Cc1cccc(-c2nc(CSCc3csc(C)c3C)c(C)o2)c1.
What is the InChIKey of 4-[(4,5-dimethylthiophen-3-yl)methylsulfanylmethyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole?
The InChIKey is OQOFFIPRMGEVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NOS2/c1-12-6-5-7-16(8-12)19-20-18(14(3)21-19)11-22-9-17-10-23-15(4)13(17)2/h5-8,10H,9,11H2,1-4H3.
What are the key properties of 4-[(4,5-dimethylthiophen-3-yl)methylsulfanylmethyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole?
4-[(4,5-dimethylthiophen-3-yl)methylsulfanylmethyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole has a molecular weight of 343.52 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethylthiophen-3-yl)methylsulfanylmethyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole is sourced from PubChem (CID 20913913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).