N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide

C20H19N3OS3 — CID 16838702

IUPACN-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide
SMILESCc1nc2ccc3nc(NC(=O)Cc4ccc(SC(C)C)cc4)sc3c2s1
InChIInChI=1S/C20H19N3OS3/c1-11(2)25-14-6-4-13(5-7-14)10-17(24)23-20-22-16-9-8-15-18(19(16)27-20)26-12(3)21-15/h4-9,11H,10H2,1-3H3,(H,22,23,24)
InChIKeyIXOMRCFNPUWBTO-UHFFFAOYSA-N
MW413.59 g/mol
LogP5.90
Rot. Bonds5

About N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide

N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide (PubChem CID 16838702) has the molecular formula C20H19N3OS3 and a molecular weight of 413.59 g/mol. Its IUPAC name is N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide.

Molecular Properties

Compound NameN-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide
PubChem CID16838702
Molecular FormulaC20H19N3OS3
Molecular Weight413.59 g/mol
Exact Mass413.07
IUPAC NameN-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide
SMILESCc1nc2ccc3nc(NC(=O)Cc4ccc(SC(C)C)cc4)sc3c2s1
InChIInChI=1S/C20H19N3OS3/c1-11(2)25-14-6-4-13(5-7-14)10-17(24)23-20-22-16-9-8-15-18(19(16)27-20)26-12(3)21-15/h4-9,11H,10H2,1-3H3,(H,22,23,24)
InChIKeyIXOMRCFNPUWBTO-UHFFFAOYSA-N
XLogP5.90
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.59
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-methylphenyl)-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)acetamide
CID 90601738
2-(1,3-benzodioxol-5-yl)-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)acetamide
CID 41107549
N-benzo[e][1,3]benzothiazol-2-yl-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 16838691
2-(4-propan-2-ylsulfanylphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide
CID 121028805
ethyl 4-phenyl-2-[[2-(4-propan-2-ylsulfanylphenyl)acetyl]amino]-1,3-thiazole-5-carboxylate
CID 16838736
N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 16838708
N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-2-phenylacetamide
CID 5085616
2-(4-methylsulfanylphenyl)-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)acetamide
CID 8700884
2-(4-methoxyphenoxy)-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)acetamide
CID 90601713
2-(4-ethoxyphenyl)-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)acetamide
CID 8719702
2-(4-ethoxyphenyl)-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)acetamide
CID 8719724
3-(benzenesulfonyl)-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)propanamide
CID 18560845

Frequently Asked Questions

What is the IUPAC name of N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide?
The IUPAC name of N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide (CID 16838702) is N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide.
What is the SMILES notation for N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide?
The canonical SMILES for N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide is Cc1nc2ccc3nc(NC(=O)Cc4ccc(SC(C)C)cc4)sc3c2s1.
What is the InChIKey of N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide?
The InChIKey is IXOMRCFNPUWBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS3/c1-11(2)25-14-6-4-13(5-7-14)10-17(24)23-20-22-16-9-8-15-18(19(16)27-20)26-12(3)21-15/h4-9,11H,10H2,1-3H3,(H,22,23,24).
What are the key properties of N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide?
N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide has a molecular weight of 413.59 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide is sourced from PubChem (CID 16838702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).