2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]acetamide

C22H16N4OS3 — CID 121024521

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]acetamide
SMILESCc1cc(-c2nc3cccnc3s2)ccc1NC(=O)CSc1nc2ccccc2s1
InChIInChI=1S/C22H16N4OS3/c1-13-11-14(20-25-17-6-4-10-23-21(17)30-20)8-9-15(13)24-19(27)12-28-22-26-16-5-2-3-7-18(16)29-22/h2-11H,12H2,1H3,(H,24,27)
InChIKeyDFWGNXGFQPOGHH-UHFFFAOYSA-N
MW448.60 g/mol
LogP6.01
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]acetamide (PubChem CID 121024521) has the molecular formula C22H16N4OS3 and a molecular weight of 448.60 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]acetamide
PubChem CID121024521
Molecular FormulaC22H16N4OS3
Molecular Weight448.60 g/mol
Exact Mass448.05
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]acetamide
SMILESCc1cc(-c2nc3cccnc3s2)ccc1NC(=O)CSc1nc2ccccc2s1
InChIInChI=1S/C22H16N4OS3/c1-13-11-14(20-25-17-6-4-10-23-21(17)30-20)8-9-15(13)24-19(27)12-28-22-26-16-5-2-3-7-18(16)29-22/h2-11H,12H2,1H3,(H,24,27)
InChIKeyDFWGNXGFQPOGHH-UHFFFAOYSA-N
XLogP6.01
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methoxy-2-methylphenyl)acetamide
CID 4041341
2-(2-fluorophenoxy)-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]acetamide
CID 121024575
N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-2-naphthalen-1-yloxyacetamide
CID 121024490
2-(2,5-dioxopyrrolidin-1-yl)-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]acetamide
CID 121024665
2-(4-fluorophenoxy)-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]acetamide
CID 121024589
2-(2,5-dimethylphenoxy)-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]acetamide
CID 121024504
ethyl N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]carbamate
CID 121024653
2-(3-bromophenyl)-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]acetamide
CID 40998801
2-ethyl-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]butanamide
CID 7087656
4-methyl-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]benzamide
CID 7141366
6-chloro-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyridine-3-carboxamide
CID 7087663
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-chloro-4-methylphenyl)acetamide
CID 4045804

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]acetamide (CID 121024521) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]acetamide is Cc1cc(-c2nc3cccnc3s2)ccc1NC(=O)CSc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]acetamide?
The InChIKey is DFWGNXGFQPOGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4OS3/c1-13-11-14(20-25-17-6-4-10-23-21(17)30-20)8-9-15(13)24-19(27)12-28-22-26-16-5-2-3-7-18(16)29-22/h2-11H,12H2,1H3,(H,24,27).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]acetamide has a molecular weight of 448.60 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]acetamide is sourced from PubChem (CID 121024521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).