1-ethyl-3-[5-[2-(methanesulfonamido)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea

C20H19N7O3S2 — CID 118280483

IUPAC1-ethyl-3-[5-[2-(methanesulfonamido)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(NS(C)(=O)=O)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C20H19N7O3S2/c1-3-21-19(28)26-20-25-16-9-12(13-10-23-18(24-11-13)27-32(2,29)30)8-14(17(16)31-20)15-6-4-5-7-22-15/h4-11H,3H2,1-2H3,(H,23,24,27)(H2,21,25,26,28)
InChIKeyVFBUEGOWQPCMEG-UHFFFAOYSA-N
MW469.55 g/mol
LogP3.33
Rot. Bonds6

About 1-ethyl-3-[5-[2-(methanesulfonamido)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea

1-ethyl-3-[5-[2-(methanesulfonamido)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea (PubChem CID 118280483) has the molecular formula C20H19N7O3S2 and a molecular weight of 469.55 g/mol. Its IUPAC name is 1-ethyl-3-[5-[2-(methanesulfonamido)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[5-[2-(methanesulfonamido)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
PubChem CID118280483
Molecular FormulaC20H19N7O3S2
Molecular Weight469.55 g/mol
Exact Mass469.10
IUPAC Name1-ethyl-3-[5-[2-(methanesulfonamido)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(NS(C)(=O)=O)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C20H19N7O3S2/c1-3-21-19(28)26-20-25-16-9-12(13-10-23-18(24-11-13)27-32(2,29)30)8-14(17(16)31-20)15-6-4-5-7-22-15/h4-11H,3H2,1-2H3,(H,23,24,27)(H2,21,25,26,28)
InChIKeyVFBUEGOWQPCMEG-UHFFFAOYSA-N
XLogP3.33
TPSA138.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-[2-(methanesulfonamido)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[5-[2-(methanesulfonamido)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea (CID 118280483) is 1-ethyl-3-[5-[2-(methanesulfonamido)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[5-[2-(methanesulfonamido)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[5-[2-(methanesulfonamido)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2cc(-c3cnc(NS(C)(=O)=O)nc3)cc(-c3ccccn3)c2s1.
What is the InChIKey of 1-ethyl-3-[5-[2-(methanesulfonamido)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
The InChIKey is VFBUEGOWQPCMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O3S2/c1-3-21-19(28)26-20-25-16-9-12(13-10-23-18(24-11-13)27-32(2,29)30)8-14(17(16)31-20)15-6-4-5-7-22-15/h4-11H,3H2,1-2H3,(H,23,24,27)(H2,21,25,26,28).
What are the key properties of 1-ethyl-3-[5-[2-(methanesulfonamido)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
1-ethyl-3-[5-[2-(methanesulfonamido)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea has a molecular weight of 469.55 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[5-[2-(methanesulfonamido)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 118280483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).