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

C16H8Cl2N4S4 — CID 52906521

IUPACN-(4,7-dichloro-1,3-benzothiazol-2-yl)-2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-amine
SMILESCSc1nc2ccc3nc(Nc4nc5c(Cl)ccc(Cl)c5s4)sc3c2s1
InChIInChI=1S/C16H8Cl2N4S4/c1-23-16-20-9-5-4-8-12(13(9)26-16)25-14(19-8)22-15-21-10-6(17)2-3-7(18)11(10)24-15/h2-5H,1H3,(H,19,21,22)
InChIKeyFHDJQITVTRMDOL-UHFFFAOYSA-N
MW455.44 g/mol
LogP7.29
Rot. Bonds3

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

N-(4,7-dichloro-1,3-benzothiazol-2-yl)-2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-amine (PubChem CID 52906521) has the molecular formula C16H8Cl2N4S4 and a molecular weight of 455.44 g/mol. Its IUPAC name is N-(4,7-dichloro-1,3-benzothiazol-2-yl)-2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-amine.

Molecular Properties

Compound NameN-(4,7-dichloro-1,3-benzothiazol-2-yl)-2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-amine
PubChem CID52906521
Molecular FormulaC16H8Cl2N4S4
Molecular Weight455.44 g/mol
Exact Mass453.90
IUPAC NameN-(4,7-dichloro-1,3-benzothiazol-2-yl)-2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-amine
SMILESCSc1nc2ccc3nc(Nc4nc5c(Cl)ccc(Cl)c5s4)sc3c2s1
InChIInChI=1S/C16H8Cl2N4S4/c1-23-16-20-9-5-4-8-12(13(9)26-16)25-14(19-8)22-15-21-10-6(17)2-3-7(18)11(10)24-15/h2-5H,1H3,(H,19,21,22)
InChIKeyFHDJQITVTRMDOL-UHFFFAOYSA-N
XLogP7.29
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.44
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4,7-dichloro-1,3-benzothiazol-2-yl)-2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-amine?
The IUPAC name of N-(4,7-dichloro-1,3-benzothiazol-2-yl)-2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-amine (CID 52906521) is N-(4,7-dichloro-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-(4,7-dichloro-1,3-benzothiazol-2-yl)-2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-amine?
The canonical SMILES for N-(4,7-dichloro-1,3-benzothiazol-2-yl)-2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-amine is CSc1nc2ccc3nc(Nc4nc5c(Cl)ccc(Cl)c5s4)sc3c2s1.
What is the InChIKey of N-(4,7-dichloro-1,3-benzothiazol-2-yl)-2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-amine?
The InChIKey is FHDJQITVTRMDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2N4S4/c1-23-16-20-9-5-4-8-12(13(9)26-16)25-14(19-8)22-15-21-10-6(17)2-3-7(18)11(10)24-15/h2-5H,1H3,(H,19,21,22).
What are the key properties of N-(4,7-dichloro-1,3-benzothiazol-2-yl)-2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-amine?
N-(4,7-dichloro-1,3-benzothiazol-2-yl)-2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-amine has a molecular weight of 455.44 g/mol, XLogP of 7.29, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dichloro-1,3-benzothiazol-2-yl)-2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-amine is sourced from PubChem (CID 52906521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).