1-ethyl-3-(7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea

C20H17N5OS — CID 23634414

IUPAC1-ethyl-3-(7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea
SMILESCCNC(=O)Nc1nc2cc(-c3cccnc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C20H17N5OS/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/h3-12H,2H2,1H3,(H2,22,24,25,26)
InChIKeyYDZVDTLMNTWEPN-UHFFFAOYSA-N
MW375.46 g/mol
LogP4.56
Rot. Bonds4

About 1-ethyl-3-(7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea

1-ethyl-3-(7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea (PubChem CID 23634414) has the molecular formula C20H17N5OS and a molecular weight of 375.46 g/mol. Its IUPAC name is 1-ethyl-3-(7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-ethyl-3-(7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea
PubChem CID23634414
Molecular FormulaC20H17N5OS
Molecular Weight375.46 g/mol
Exact Mass375.12
IUPAC Name1-ethyl-3-(7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea
SMILESCCNC(=O)Nc1nc2cc(-c3cccnc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C20H17N5OS/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/h3-12H,2H2,1H3,(H2,22,24,25,26)
InChIKeyYDZVDTLMNTWEPN-UHFFFAOYSA-N
XLogP4.56
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-ethyl-3-(7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea (CID 23634414) is 1-ethyl-3-(7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-ethyl-3-(7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-ethyl-3-(7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea is CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(-c3ccccn3)c2s1.
What is the InChIKey of 1-ethyl-3-(7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea?
The InChIKey is YDZVDTLMNTWEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5OS/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/h3-12H,2H2,1H3,(H2,22,24,25,26).
What are the key properties of 1-ethyl-3-(7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea?
1-ethyl-3-(7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea has a molecular weight of 375.46 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(7-pyridin-2-yl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 23634414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).