2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-N-naphthalen-1-ylacetamide

C21H17N3O2S2 — CID 9457671

IUPAC2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-N-naphthalen-1-ylacetamide
SMILESO=C(CSCC(=O)Nc1cccc2ccccc12)Nc1nc2ccccc2s1
InChIInChI=1S/C21H17N3O2S2/c25-19(22-16-10-5-7-14-6-1-2-8-15(14)16)12-27-13-20(26)24-21-23-17-9-3-4-11-18(17)28-21/h1-11H,12-13H2,(H,22,25)(H,23,24,26)
InChIKeyOOQCPHWORFVHRD-UHFFFAOYSA-N
MW407.52 g/mol
LogP4.76
Rot. Bonds6

About 2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-N-naphthalen-1-ylacetamide

2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-N-naphthalen-1-ylacetamide (PubChem CID 9457671) has the molecular formula C21H17N3O2S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-N-naphthalen-1-ylacetamide.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-N-naphthalen-1-ylacetamide
PubChem CID9457671
Molecular FormulaC21H17N3O2S2
Molecular Weight407.52 g/mol
Exact Mass407.08
IUPAC Name2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-N-naphthalen-1-ylacetamide
SMILESO=C(CSCC(=O)Nc1cccc2ccccc12)Nc1nc2ccccc2s1
InChIInChI=1S/C21H17N3O2S2/c25-19(22-16-10-5-7-14-6-1-2-8-15(14)16)12-27-13-20(26)24-21-23-17-9-3-4-11-18(17)28-21/h1-11H,12-13H2,(H,22,25)(H,23,24,26)
InChIKeyOOQCPHWORFVHRD-UHFFFAOYSA-N
XLogP4.76
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-[2-[(4,5-diphenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylacetamide
CID 2158872
N-(1,3-benzothiazol-2-yl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide
CID 8882198
phenacyl 2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylacetate
CID 6500447
4-(1,3-benzothiazol-2-yl)-N-naphthalen-1-ylbutanamide
CID 26087329
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-naphthalen-1-ylacetamide
CID 9457130
N-(1,3-benzothiazol-2-yl)-2-(3-hydroxyphenyl)sulfanylacetamide
CID 104590379
N-(1,3-benzothiazol-2-yl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 39765940
6-(1,3-benzothiazol-2-ylamino)-6-oxohexanoate
CID 2063722
N-(1,3-benzothiazol-2-yl)-5-hydroxypentanamide
CID 79198900
N-(4-acetamidophenyl)-2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylacetamide
CID 9423860
3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide
CID 43120469
N-(1,3-benzothiazol-2-yl)-2-nitrosoacetamide
CID 91592084

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-N-naphthalen-1-ylacetamide?
The IUPAC name of 2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-N-naphthalen-1-ylacetamide (CID 9457671) is 2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-N-naphthalen-1-ylacetamide.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-N-naphthalen-1-ylacetamide?
The canonical SMILES for 2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-N-naphthalen-1-ylacetamide is O=C(CSCC(=O)Nc1cccc2ccccc12)Nc1nc2ccccc2s1.
What is the InChIKey of 2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-N-naphthalen-1-ylacetamide?
The InChIKey is OOQCPHWORFVHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S2/c25-19(22-16-10-5-7-14-6-1-2-8-15(14)16)12-27-13-20(26)24-21-23-17-9-3-4-11-18(17)28-21/h1-11H,12-13H2,(H,22,25)(H,23,24,26).
What are the key properties of 2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-N-naphthalen-1-ylacetamide?
2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-N-naphthalen-1-ylacetamide has a molecular weight of 407.52 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 9457671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).