ethyl N-(7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)carbamate;1-ethyl-3-(7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea;7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-amine

C57H45N13O3S3 — CID 158992843

IUPACethyl N-(7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)carbamate;1-ethyl-3-(7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea;7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-amine
SMILESCCNC(=O)Nc1nc2cc(-c3cccnc3)cc(-c3ccccn3)c2s1.CCOC(=O)Nc1nc2cc(-c3cccnc3)cc(-c3ccccn3)c2s1.Nc1nc2cc(-c3cccnc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C20H17N5OS.C20H16N4O2S.C17H12N4S/c1-2-22-19(26)25-20-24-17-11-14(13-6-5-8-21-12-13)10-15(18(17)27-20)16-7-3-4-9-23-16;1-2-26-20(25)24-19-23-17-11-14(13-6-5-8-21-12-13)10-15(18(17)27-19)16-7-3-4-9-22-16;18-17-21-15-9-12(11-4-3-6-19-10-11)8-13(16(15)22-17)14-5-1-2-7-20-14/h3-12H,2H2,1H3,(H2,22,24,25,26);3-12H,2H2,1H3,(H,23,24,25);1-10H,(H2,18,21)
InChIKeyJQJLJIGETSXVAQ-UHFFFAOYSA-N
MW1056.28 g/mol
LogP13.55
Rot. Bonds10

About ethyl N-(7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)carbamate;1-ethyl-3-(7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea;7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-amine

ethyl N-(7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)carbamate;1-ethyl-3-(7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea;7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-amine (PubChem CID 158992843) has the molecular formula C57H45N13O3S3 and a molecular weight of 1056.28 g/mol. Its IUPAC name is ethyl N-(7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)carbamate;1-ethyl-3-(7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea;7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Nameethyl N-(7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)carbamate;1-ethyl-3-(7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea;7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-amine
PubChem CID158992843
Molecular FormulaC57H45N13O3S3
Molecular Weight1056.28 g/mol
Exact Mass1055.29
IUPAC Nameethyl N-(7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)carbamate;1-ethyl-3-(7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea;7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-amine
SMILESCCNC(=O)Nc1nc2cc(-c3cccnc3)cc(-c3ccccn3)c2s1.CCOC(=O)Nc1nc2cc(-c3cccnc3)cc(-c3ccccn3)c2s1.Nc1nc2cc(-c3cccnc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C20H17N5OS.C20H16N4O2S.C17H12N4S/c1-2-22-19(26)25-20-24-17-11-14(13-6-5-8-21-12-13)10-15(18(17)27-20)16-7-3-4-9-23-16;1-2-26-20(25)24-19-23-17-11-14(13-6-5-8-21-12-13)10-15(18(17)27-19)16-7-3-4-9-22-16;18-17-21-15-9-12(11-4-3-6-19-10-11)8-13(16(15)22-17)14-5-1-2-7-20-14/h3-12H,2H2,1H3,(H2,22,24,25,26);3-12H,2H2,1H3,(H,23,24,25);1-10H,(H2,18,21)
InChIKeyJQJLJIGETSXVAQ-UHFFFAOYSA-N
XLogP13.55
TPSA221.49 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001056.28
LogP ≤ 513.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze ethyl N-(7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)carbamate;1-ethyl-3-(7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea;7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)carbamate;1-ethyl-3-(7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea;7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-amine?
The IUPAC name of ethyl N-(7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)carbamate;1-ethyl-3-(7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea;7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-amine (CID 158992843) is ethyl N-(7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)carbamate;1-ethyl-3-(7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea;7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-amine.
What is the SMILES notation for ethyl N-(7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)carbamate;1-ethyl-3-(7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea;7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-amine?
The canonical SMILES for ethyl N-(7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)carbamate;1-ethyl-3-(7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea;7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-amine is CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(-c3ccccn3)c2s1.CCOC(=O)Nc1nc2cc(-c3cccnc3)cc(-c3ccccn3)c2s1.Nc1nc2cc(-c3cccnc3)cc(-c3ccccn3)c2s1.
What is the InChIKey of ethyl N-(7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)carbamate;1-ethyl-3-(7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea;7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-amine?
The InChIKey is JQJLJIGETSXVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5OS.C20H16N4O2S.C17H12N4S/c1-2-22-19(26)25-20-24-17-11-14(13-6-5-8-21-12-13)10-15(18(17)27-20)16-7-3-4-9-23-16;1-2-26-20(25)24-19-23-17-11-14(13-6-5-8-21-12-13)10-15(18(17)27-19)16-7-3-4-9-22-16;18-17-21-15-9-12(11-4-3-6-19-10-11)8-13(16(15)22-17)14-5-1-2-7-20-14/h3-12H,2H2,1H3,(H2,22,24,25,26);3-12H,2H2,1H3,(H,23,24,25);1-10H,(H2,18,21).
What are the key properties of ethyl N-(7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)carbamate;1-ethyl-3-(7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea;7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-amine?
ethyl N-(7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)carbamate;1-ethyl-3-(7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea;7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-amine has a molecular weight of 1056.28 g/mol, XLogP of 13.55, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)carbamate;1-ethyl-3-(7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea;7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 158992843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).