N-(6-chloro-1,3-benzothiazol-2-yl)-2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-amine

C16H9ClN4S4 — CID 16814104

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-amine
SMILESCSc1nc2ccc3nc(Nc4nc5ccc(Cl)cc5s4)sc3c2s1
InChIInChI=1S/C16H9ClN4S4/c1-22-16-20-10-5-4-9-12(13(10)25-16)24-15(19-9)21-14-18-8-3-2-7(17)6-11(8)23-14/h2-6H,1H3,(H,18,19,21)
InChIKeyPAFYPVSEARSAQR-UHFFFAOYSA-N
MW421.00 g/mol
LogP6.63
Rot. Bonds3

About N-(6-chloro-1,3-benzothiazol-2-yl)-2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-amine

N-(6-chloro-1,3-benzothiazol-2-yl)-2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-amine (PubChem CID 16814104) has the molecular formula C16H9ClN4S4 and a molecular weight of 421.00 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-amine.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-amine
PubChem CID16814104
Molecular FormulaC16H9ClN4S4
Molecular Weight421.00 g/mol
Exact Mass419.94
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-amine
SMILESCSc1nc2ccc3nc(Nc4nc5ccc(Cl)cc5s4)sc3c2s1
InChIInChI=1S/C16H9ClN4S4/c1-22-16-20-10-5-4-9-12(13(10)25-16)24-15(19-9)21-14-18-8-3-2-7(17)6-11(8)23-14/h2-6H,1H3,(H,18,19,21)
InChIKeyPAFYPVSEARSAQR-UHFFFAOYSA-N
XLogP6.63
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.00
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4,7-dichloro-1,3-benzothiazol-2-yl)-2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-amine
CID 52906521
6-chloro-N-(5-chloro-2-fluorophenyl)-1,3-benzothiazol-2-amine
CID 79527911
6-chloro-N-(4-chlorophenyl)-1,3-benzothiazol-2-amine
CID 5044430
6-chloro-N-methyl-1,3-benzothiazol-2-amine
CID 10774358
N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)-2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-amine
CID 43968677
6-chloro-N-(2-fluoro-5-methylphenyl)-1,3-benzothiazol-2-amine
CID 79528338
6-chloro-N-(2,5-dichlorophenyl)-1,3-benzothiazol-2-amine
CID 79528843
6-chloro-N-(3,4-dichlorophenyl)-1,3-benzothiazol-2-amine
CID 79527734
6-chloro-N-(3,6-dichloropyridazin-4-yl)-1,3-benzothiazol-2-amine
CID 166929373
5-chloro-2-methoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide
CID 90601782
6-chloro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-amine
CID 53414955
6-chloro-N-(3-fluoro-2-methylphenyl)-1,3-benzothiazol-2-amine
CID 79526478

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-amine?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-amine (CID 16814104) is N-(6-chloro-1,3-benzothiazol-2-yl)-2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-amine.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-amine?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-amine is CSc1nc2ccc3nc(Nc4nc5ccc(Cl)cc5s4)sc3c2s1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-amine?
The InChIKey is PAFYPVSEARSAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN4S4/c1-22-16-20-10-5-4-9-12(13(10)25-16)24-15(19-9)21-14-18-8-3-2-7(17)6-11(8)23-14/h2-6H,1H3,(H,18,19,21).
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-amine?
N-(6-chloro-1,3-benzothiazol-2-yl)-2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-amine has a molecular weight of 421.00 g/mol, XLogP of 6.63, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-amine is sourced from PubChem (CID 16814104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).