N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide

C22H20ClN5O2S3 — CID 23879177

IUPACN-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
SMILESCc1ccc(Cl)cc1NC(=O)CSc1nc2ccc(NC(=O)CSc3nccn3C)cc2s1
InChIInChI=1S/C22H20ClN5O2S3/c1-13-3-4-14(23)9-17(13)26-20(30)12-32-22-27-16-6-5-15(10-18(16)33-22)25-19(29)11-31-21-24-7-8-28(21)2/h3-10H,11-12H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyVUHCSNYFMFJXKI-UHFFFAOYSA-N
MW518.09 g/mol
LogP5.45
Rot. Bonds8

About N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide

N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide (PubChem CID 23879177) has the molecular formula C22H20ClN5O2S3 and a molecular weight of 518.09 g/mol. Its IUPAC name is N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
PubChem CID23879177
Molecular FormulaC22H20ClN5O2S3
Molecular Weight518.09 g/mol
Exact Mass517.05
IUPAC NameN-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
SMILESCc1ccc(Cl)cc1NC(=O)CSc1nc2ccc(NC(=O)CSc3nccn3C)cc2s1
InChIInChI=1S/C22H20ClN5O2S3/c1-13-3-4-14(23)9-17(13)26-20(30)12-32-22-27-16-6-5-15(10-18(16)33-22)25-19(29)11-31-21-24-7-8-28(21)2/h3-10H,11-12H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyVUHCSNYFMFJXKI-UHFFFAOYSA-N
XLogP5.45
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.09
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1-methylimidazol-2-yl)sulfanyl-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 23905543
N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 3125635
2,4-dichloro-N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 3263962
N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-fluorobenzamide
CID 980153
4-chloro-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoic acid
CID 45293920
N-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 21214452
N-[2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenoxyacetamide
CID 1303679
2-chloro-N-[2-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 46264043
N-[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide
CID 46264134
4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide
CID 24599696
N-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-methylbenzamide
CID 980193
N-(5-chloro-2-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 891795

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide (CID 23879177) is N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide is Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccc(NC(=O)CSc3nccn3C)cc2s1.
What is the InChIKey of N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The InChIKey is VUHCSNYFMFJXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2S3/c1-13-3-4-14(23)9-17(13)26-20(30)12-32-22-27-16-6-5-15(10-18(16)33-22)25-19(29)11-31-21-24-7-8-28(21)2/h3-10H,11-12H2,1-2H3,(H,25,29)(H,26,30).
What are the key properties of N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide has a molecular weight of 518.09 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 23879177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).