N-(1,3-benzothiazol-2-yl)-2-(2-methylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C21H22N2O2S2 — CID 35770350

IUPACN-(1,3-benzothiazol-2-yl)-2-(2-methylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCc1ccccc1SCC(=O)N(C[C@@H]1CCCO1)c1nc2ccccc2s1
InChIInChI=1S/C21H22N2O2S2/c1-15-7-2-4-10-18(15)26-14-20(24)23(13-16-8-6-12-25-16)21-22-17-9-3-5-11-19(17)27-21/h2-5,7,9-11,16H,6,8,12-14H2,1H3/t16-/m0/s1
InChIKeyIVSCZNBWIPKQJC-INIZCTEOSA-N
MW398.55 g/mol
LogP4.91
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-2-(2-methylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide

N-(1,3-benzothiazol-2-yl)-2-(2-methylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 35770350) has the molecular formula C21H22N2O2S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-(2-methylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-(2-methylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
PubChem CID35770350
Molecular FormulaC21H22N2O2S2
Molecular Weight398.55 g/mol
Exact Mass398.11
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-(2-methylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCc1ccccc1SCC(=O)N(C[C@@H]1CCCO1)c1nc2ccccc2s1
InChIInChI=1S/C21H22N2O2S2/c1-15-7-2-4-10-18(15)26-14-20(24)23(13-16-8-6-12-25-16)21-22-17-9-3-5-11-19(17)27-21/h2-5,7,9-11,16H,6,8,12-14H2,1H3/t16-/m0/s1
InChIKeyIVSCZNBWIPKQJC-INIZCTEOSA-N
XLogP4.91
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-(4-chloro-3-methylphenoxy)-N-(oxolan-2-ylmethyl)acetamide
CID 4016010
N-(1,3-benzothiazol-2-yl)-2-naphthalen-1-yl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8023198
N-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2522203
N-(1,3-benzothiazol-2-yl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 55439011
N-(1,3-benzothiazol-2-yl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-5-carboxamide
CID 42589892
N-(1,3-benzothiazol-2-yl)-6-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyridine-3-carboxamide
CID 31111341
N-(1,3-benzothiazol-2-yl)-2-butylsulfanyl-N-(oxolan-2-ylmethyl)propanamide
CID 60546139
N-(1,3-benzothiazol-2-yl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 42906762
N-(1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 8720144
N-(1,3-benzothiazol-2-yl)-2-(3-oxo-1,4-benzoxazin-4-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 41319643
3-acetamido-N-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)propanamide
CID 55487120
N-(1,3-benzothiazol-2-yl)-2-(2-chlorophenoxy)-N-(oxolan-2-ylmethyl)acetamide
CID 4813469

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(2-methylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(2-methylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 35770350) is N-(1,3-benzothiazol-2-yl)-2-(2-methylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-(2-methylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-(2-methylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide is Cc1ccccc1SCC(=O)N(C[C@@H]1CCCO1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-(2-methylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The InChIKey is IVSCZNBWIPKQJC-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N2O2S2/c1-15-7-2-4-10-18(15)26-14-20(24)23(13-16-8-6-12-25-16)21-22-17-9-3-5-11-19(17)27-21/h2-5,7,9-11,16H,6,8,12-14H2,1H3/t16-/m0/s1.
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-(2-methylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
N-(1,3-benzothiazol-2-yl)-2-(2-methylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 398.55 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-(2-methylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 35770350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).