N-[3-[5-(2-anilinopyrimidin-4-yl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-chlorobenzamide

C28H19ClN6OS — CID 46886310

IUPACN-[3-[5-(2-anilinopyrimidin-4-yl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-chlorobenzamide
SMILESO=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccccc3)n2)c1)c1ccccc1Cl
InChIInChI=1S/C28H19ClN6OS/c29-22-12-5-4-11-21(22)26(36)31-20-10-6-7-18(17-20)24-25(35-15-16-37-28(35)34-24)23-13-14-30-27(33-23)32-19-8-2-1-3-9-19/h1-17H,(H,31,36)(H,30,32,33)
InChIKeyBIHMIKVTIYXXKN-UHFFFAOYSA-N
MW523.02 g/mol
LogP7.17
Rot. Bonds6

About N-[3-[5-(2-anilinopyrimidin-4-yl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-chlorobenzamide

N-[3-[5-(2-anilinopyrimidin-4-yl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-chlorobenzamide (PubChem CID 46886310) has the molecular formula C28H19ClN6OS and a molecular weight of 523.02 g/mol. Its IUPAC name is N-[3-[5-(2-anilinopyrimidin-4-yl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[3-[5-(2-anilinopyrimidin-4-yl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-chlorobenzamide
PubChem CID46886310
Molecular FormulaC28H19ClN6OS
Molecular Weight523.02 g/mol
Exact Mass522.10
IUPAC NameN-[3-[5-(2-anilinopyrimidin-4-yl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-chlorobenzamide
SMILESO=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccccc3)n2)c1)c1ccccc1Cl
InChIInChI=1S/C28H19ClN6OS/c29-22-12-5-4-11-21(22)26(36)31-20-10-6-7-18(17-20)24-25(35-15-16-37-28(35)34-24)23-13-14-30-27(33-23)32-19-8-2-1-3-9-19/h1-17H,(H,31,36)(H,30,32,33)
InChIKeyBIHMIKVTIYXXKN-UHFFFAOYSA-N
XLogP7.17
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.02
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-anilinopyrimidin-4-yl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-chlorobenzamide?
The IUPAC name of N-[3-[5-(2-anilinopyrimidin-4-yl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-chlorobenzamide (CID 46886310) is N-[3-[5-(2-anilinopyrimidin-4-yl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-chlorobenzamide.
What is the SMILES notation for N-[3-[5-(2-anilinopyrimidin-4-yl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-chlorobenzamide?
The canonical SMILES for N-[3-[5-(2-anilinopyrimidin-4-yl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-chlorobenzamide is O=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccccc3)n2)c1)c1ccccc1Cl.
What is the InChIKey of N-[3-[5-(2-anilinopyrimidin-4-yl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-chlorobenzamide?
The InChIKey is BIHMIKVTIYXXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClN6OS/c29-22-12-5-4-11-21(22)26(36)31-20-10-6-7-18(17-20)24-25(35-15-16-37-28(35)34-24)23-13-14-30-27(33-23)32-19-8-2-1-3-9-19/h1-17H,(H,31,36)(H,30,32,33).
What are the key properties of N-[3-[5-(2-anilinopyrimidin-4-yl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-chlorobenzamide?
N-[3-[5-(2-anilinopyrimidin-4-yl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-chlorobenzamide has a molecular weight of 523.02 g/mol, XLogP of 7.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2-anilinopyrimidin-4-yl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-chlorobenzamide is sourced from PubChem (CID 46886310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).