2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(3,4-dihydro-2H-chromen-3-ylmethyl)acetamide

C20H20N2O2S2 — CID 55394879

IUPAC2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(3,4-dihydro-2H-chromen-3-ylmethyl)acetamide
SMILESO=C(CSCc1nc2ccccc2s1)NCC1COc2ccccc2C1
InChIInChI=1S/C20H20N2O2S2/c23-19(12-25-13-20-22-16-6-2-4-8-18(16)26-20)21-10-14-9-15-5-1-3-7-17(15)24-11-14/h1-8,14H,9-13H2,(H,21,23)
InChIKeyPBAPPKSHCBIMAE-UHFFFAOYSA-N
MW384.53 g/mol
LogP3.90
Rot. Bonds6

About 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(3,4-dihydro-2H-chromen-3-ylmethyl)acetamide

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(3,4-dihydro-2H-chromen-3-ylmethyl)acetamide (PubChem CID 55394879) has the molecular formula C20H20N2O2S2 and a molecular weight of 384.53 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(3,4-dihydro-2H-chromen-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(3,4-dihydro-2H-chromen-3-ylmethyl)acetamide
PubChem CID55394879
Molecular FormulaC20H20N2O2S2
Molecular Weight384.53 g/mol
Exact Mass384.10
IUPAC Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(3,4-dihydro-2H-chromen-3-ylmethyl)acetamide
SMILESO=C(CSCc1nc2ccccc2s1)NCC1COc2ccccc2C1
InChIInChI=1S/C20H20N2O2S2/c23-19(12-25-13-20-22-16-6-2-4-8-18(16)26-20)21-10-14-9-15-5-1-3-7-17(15)24-11-14/h1-8,14H,9-13H2,(H,21,23)
InChIKeyPBAPPKSHCBIMAE-UHFFFAOYSA-N
XLogP3.90
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-ethylsulfanylpropanamide
CID 72920738
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[(4-benzylmorpholin-2-yl)methyl]acetamide
CID 43011478
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 51212154
N-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propanamide
CID 97146068
2-(4-cyanophenyl)sulfanyl-N-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]acetamide
CID 95160669
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 55386745
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-naphthalen-2-ylacetamide
CID 51212134
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 18166372
N-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-(3-methoxyquinoxalin-2-yl)propanamide
CID 97154007
3-(2-amino-1,3-thiazol-4-yl)-N-(3,4-dihydro-2H-chromen-3-ylmethyl)propanamide
CID 74247344
1-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-ethylurea
CID 47117479
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-(2-oxopyrimidin-1-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(3,4-dihydro-2H-chromen-3-ylmethyl)acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(3,4-dihydro-2H-chromen-3-ylmethyl)acetamide (CID 55394879) is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(3,4-dihydro-2H-chromen-3-ylmethyl)acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(3,4-dihydro-2H-chromen-3-ylmethyl)acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(3,4-dihydro-2H-chromen-3-ylmethyl)acetamide is O=C(CSCc1nc2ccccc2s1)NCC1COc2ccccc2C1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(3,4-dihydro-2H-chromen-3-ylmethyl)acetamide?
The InChIKey is PBAPPKSHCBIMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S2/c23-19(12-25-13-20-22-16-6-2-4-8-18(16)26-20)21-10-14-9-15-5-1-3-7-17(15)24-11-14/h1-8,14H,9-13H2,(H,21,23).
What are the key properties of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(3,4-dihydro-2H-chromen-3-ylmethyl)acetamide?
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(3,4-dihydro-2H-chromen-3-ylmethyl)acetamide has a molecular weight of 384.53 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(3,4-dihydro-2H-chromen-3-ylmethyl)acetamide is sourced from PubChem (CID 55394879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).