N-(4-chloro-1,3-benzothiazol-2-yl)-5,6-dimethoxy-1,3-benzothiazol-2-amine

C16H12ClN3O2S2 — CID 7513006

IUPACN-(4-chloro-1,3-benzothiazol-2-yl)-5,6-dimethoxy-1,3-benzothiazol-2-amine
SMILESCOc1cc2nc(Nc3nc4c(Cl)cccc4s3)sc2cc1OC
InChIInChI=1S/C16H12ClN3O2S2/c1-21-10-6-9-13(7-11(10)22-2)24-15(18-9)20-16-19-14-8(17)4-3-5-12(14)23-16/h3-7H,1-2H3,(H,18,19,20)
InChIKeyTXPGYCKQCMWOJS-UHFFFAOYSA-N
MW377.88 g/mol
LogP5.32
Rot. Bonds4

About N-(4-chloro-1,3-benzothiazol-2-yl)-5,6-dimethoxy-1,3-benzothiazol-2-amine

N-(4-chloro-1,3-benzothiazol-2-yl)-5,6-dimethoxy-1,3-benzothiazol-2-amine (PubChem CID 7513006) has the molecular formula C16H12ClN3O2S2 and a molecular weight of 377.88 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-5,6-dimethoxy-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-2-yl)-5,6-dimethoxy-1,3-benzothiazol-2-amine
PubChem CID7513006
Molecular FormulaC16H12ClN3O2S2
Molecular Weight377.88 g/mol
Exact Mass377.01
IUPAC NameN-(4-chloro-1,3-benzothiazol-2-yl)-5,6-dimethoxy-1,3-benzothiazol-2-amine
SMILESCOc1cc2nc(Nc3nc4c(Cl)cccc4s3)sc2cc1OC
InChIInChI=1S/C16H12ClN3O2S2/c1-21-10-6-9-13(7-11(10)22-2)24-15(18-9)20-16-19-14-8(17)4-3-5-12(14)23-16/h3-7H,1-2H3,(H,18,19,20)
InChIKeyTXPGYCKQCMWOJS-UHFFFAOYSA-N
XLogP5.32
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.88
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-5,6-dimethoxy-1,3-benzothiazol-2-amine?
The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-5,6-dimethoxy-1,3-benzothiazol-2-amine (CID 7513006) is N-(4-chloro-1,3-benzothiazol-2-yl)-5,6-dimethoxy-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-5,6-dimethoxy-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-5,6-dimethoxy-1,3-benzothiazol-2-amine is COc1cc2nc(Nc3nc4c(Cl)cccc4s3)sc2cc1OC.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-5,6-dimethoxy-1,3-benzothiazol-2-amine?
The InChIKey is TXPGYCKQCMWOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2S2/c1-21-10-6-9-13(7-11(10)22-2)24-15(18-9)20-16-19-14-8(17)4-3-5-12(14)23-16/h3-7H,1-2H3,(H,18,19,20).
What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-5,6-dimethoxy-1,3-benzothiazol-2-amine?
N-(4-chloro-1,3-benzothiazol-2-yl)-5,6-dimethoxy-1,3-benzothiazol-2-amine has a molecular weight of 377.88 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,3-benzothiazol-2-yl)-5,6-dimethoxy-1,3-benzothiazol-2-amine is sourced from PubChem (CID 7513006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).