N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)acenaphthyleno[1,2-d][1,3]thiazol-8-amine

C21H13N3S3 — CID 43969044

IUPACN-(4-methylsulfanyl-1,3-benzothiazol-2-yl)acenaphthyleno[1,2-d][1,3]thiazol-8-amine
SMILESCSc1cccc2sc(Nc3nc4c(s3)-c3cccc5cccc-4c35)nc12
InChIInChI=1S/C21H13N3S3/c1-25-14-9-4-10-15-18(14)23-20(26-15)24-21-22-17-12-7-2-5-11-6-3-8-13(16(11)12)19(17)27-21/h2-10H,1H3,(H,22,23,24)
InChIKeyAXXNQQYHBPJKDW-UHFFFAOYSA-N
MW403.56 g/mol
LogP7.02
Rot. Bonds3

About N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)acenaphthyleno[1,2-d][1,3]thiazol-8-amine

N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)acenaphthyleno[1,2-d][1,3]thiazol-8-amine (PubChem CID 43969044) has the molecular formula C21H13N3S3 and a molecular weight of 403.56 g/mol. Its IUPAC name is N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)acenaphthyleno[1,2-d][1,3]thiazol-8-amine.

Molecular Properties

Compound NameN-(4-methylsulfanyl-1,3-benzothiazol-2-yl)acenaphthyleno[1,2-d][1,3]thiazol-8-amine
PubChem CID43969044
Molecular FormulaC21H13N3S3
Molecular Weight403.56 g/mol
Exact Mass403.03
IUPAC NameN-(4-methylsulfanyl-1,3-benzothiazol-2-yl)acenaphthyleno[1,2-d][1,3]thiazol-8-amine
SMILESCSc1cccc2sc(Nc3nc4c(s3)-c3cccc5cccc-4c35)nc12
InChIInChI=1S/C21H13N3S3/c1-25-14-9-4-10-15-18(14)23-20(26-15)24-21-22-17-12-7-2-5-11-6-3-8-13(16(11)12)19(17)27-21/h2-10H,1H3,(H,22,23,24)
InChIKeyAXXNQQYHBPJKDW-UHFFFAOYSA-N
XLogP7.02
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.56
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)acenaphthyleno[1,2-d][1,3]thiazol-8-amine with MolForge

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Related Compounds

5-methyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-1,2-oxazol-3-amine
CID 43969097
2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-sulfonamide
CID 7512999
N-(1,3-benzodioxol-5-yl)-4-methylsulfanyl-1,3-benzothiazol-2-amine
CID 43969103
1-(3,5-dimethylphenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea
CID 121081214
N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-1,3-benzothiazol-2-amine
CID 8544687
2-chloro-4-methylsulfanyl-1,3-benzothiazole
CID 70371093
1-(2,6-difluorophenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea
CID 121082734
2,6-difluoro-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 7615215
5-(3,5-dimethoxyphenyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-1,3,4-oxadiazol-2-amine
CID 8545174
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
CID 7615226
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxybenzamide
CID 7615219
3-methyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 7615162

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)acenaphthyleno[1,2-d][1,3]thiazol-8-amine?
The IUPAC name of N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)acenaphthyleno[1,2-d][1,3]thiazol-8-amine (CID 43969044) is N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)acenaphthyleno[1,2-d][1,3]thiazol-8-amine.
What is the SMILES notation for N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)acenaphthyleno[1,2-d][1,3]thiazol-8-amine?
The canonical SMILES for N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)acenaphthyleno[1,2-d][1,3]thiazol-8-amine is CSc1cccc2sc(Nc3nc4c(s3)-c3cccc5cccc-4c35)nc12.
What is the InChIKey of N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)acenaphthyleno[1,2-d][1,3]thiazol-8-amine?
The InChIKey is AXXNQQYHBPJKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3S3/c1-25-14-9-4-10-15-18(14)23-20(26-15)24-21-22-17-12-7-2-5-11-6-3-8-13(16(11)12)19(17)27-21/h2-10H,1H3,(H,22,23,24).
What are the key properties of N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)acenaphthyleno[1,2-d][1,3]thiazol-8-amine?
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)acenaphthyleno[1,2-d][1,3]thiazol-8-amine has a molecular weight of 403.56 g/mol, XLogP of 7.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)acenaphthyleno[1,2-d][1,3]thiazol-8-amine is sourced from PubChem (CID 43969044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).