5-ethoxy-2-[(2-methylphenyl)methylsulfanyl]-1,3-benzothiazole

C17H17NOS2 — CID 23848672

IUPAC5-ethoxy-2-[(2-methylphenyl)methylsulfanyl]-1,3-benzothiazole
SMILESCCOc1ccc2sc(SCc3ccccc3C)nc2c1
InChIInChI=1S/C17H17NOS2/c1-3-19-14-8-9-16-15(10-14)18-17(21-16)20-11-13-7-5-4-6-12(13)2/h4-10H,3,11H2,1-2H3
InChIKeyLPENAIDFDCFDOW-UHFFFAOYSA-N
MW315.46 g/mol
LogP5.30
Rot. Bonds5

About 5-ethoxy-2-[(2-methylphenyl)methylsulfanyl]-1,3-benzothiazole

5-ethoxy-2-[(2-methylphenyl)methylsulfanyl]-1,3-benzothiazole (PubChem CID 23848672) has the molecular formula C17H17NOS2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 5-ethoxy-2-[(2-methylphenyl)methylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-ethoxy-2-[(2-methylphenyl)methylsulfanyl]-1,3-benzothiazole
PubChem CID23848672
Molecular FormulaC17H17NOS2
Molecular Weight315.46 g/mol
Exact Mass315.08
IUPAC Name5-ethoxy-2-[(2-methylphenyl)methylsulfanyl]-1,3-benzothiazole
SMILESCCOc1ccc2sc(SCc3ccccc3C)nc2c1
InChIInChI=1S/C17H17NOS2/c1-3-19-14-8-9-16-15(10-14)18-17(21-16)20-11-13-7-5-4-6-12(13)2/h4-10H,3,11H2,1-2H3
InChIKeyLPENAIDFDCFDOW-UHFFFAOYSA-N
XLogP5.30
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.46
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-ethoxy-2-methyl-1,3-benzothiazole
CID 832782
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 2417617
[2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]phenyl] prop-2-enoate
CID 156852710
ethyl 5-[(5-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2H-triazole-4-carboxylate
CID 153065522
6-ethoxy-2-[(6-ethoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
CID 22748454
2-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-1,3-benzothiazole
CID 4196112
1-[(5-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1R)-1-naphthalen-1-ylethyl]butan-1-amine
CID 70120021
5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 4065415
methyl 2-[2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanylmethyl]phenyl]acetate
CID 54520275
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 23880354
[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanamine
CID 43530095
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile
CID 4666208

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-2-[(2-methylphenyl)methylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 5-ethoxy-2-[(2-methylphenyl)methylsulfanyl]-1,3-benzothiazole (CID 23848672) is 5-ethoxy-2-[(2-methylphenyl)methylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 5-ethoxy-2-[(2-methylphenyl)methylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 5-ethoxy-2-[(2-methylphenyl)methylsulfanyl]-1,3-benzothiazole is CCOc1ccc2sc(SCc3ccccc3C)nc2c1.
What is the InChIKey of 5-ethoxy-2-[(2-methylphenyl)methylsulfanyl]-1,3-benzothiazole?
The InChIKey is LPENAIDFDCFDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NOS2/c1-3-19-14-8-9-16-15(10-14)18-17(21-16)20-11-13-7-5-4-6-12(13)2/h4-10H,3,11H2,1-2H3.
What are the key properties of 5-ethoxy-2-[(2-methylphenyl)methylsulfanyl]-1,3-benzothiazole?
5-ethoxy-2-[(2-methylphenyl)methylsulfanyl]-1,3-benzothiazole has a molecular weight of 315.46 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-2-[(2-methylphenyl)methylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 23848672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).