2-(2-chloro-5-fluoro-1-propan-2-ylbenzimidazol-4-yl)-5-methyl-4-propan-2-yl-1,3-thiazole

C17H19ClFN3S — CID 58213132

IUPAC2-(2-chloro-5-fluoro-1-propan-2-ylbenzimidazol-4-yl)-5-methyl-4-propan-2-yl-1,3-thiazole
SMILESCc1sc(-c2c(F)ccc3c2nc(Cl)n3C(C)C)nc1C(C)C
InChIInChI=1S/C17H19ClFN3S/c1-8(2)14-10(5)23-16(20-14)13-11(19)6-7-12-15(13)21-17(18)22(12)9(3)4/h6-9H,1-5H3
InChIKeyALXPJGJXDOLQCE-UHFFFAOYSA-N
MW351.88 g/mol
LogP5.97
Rot. Bonds3

About 2-(2-chloro-5-fluoro-1-propan-2-ylbenzimidazol-4-yl)-5-methyl-4-propan-2-yl-1,3-thiazole

2-(2-chloro-5-fluoro-1-propan-2-ylbenzimidazol-4-yl)-5-methyl-4-propan-2-yl-1,3-thiazole (PubChem CID 58213132) has the molecular formula C17H19ClFN3S and a molecular weight of 351.88 g/mol. Its IUPAC name is 2-(2-chloro-5-fluoro-1-propan-2-ylbenzimidazol-4-yl)-5-methyl-4-propan-2-yl-1,3-thiazole.

Molecular Properties

Compound Name2-(2-chloro-5-fluoro-1-propan-2-ylbenzimidazol-4-yl)-5-methyl-4-propan-2-yl-1,3-thiazole
PubChem CID58213132
Molecular FormulaC17H19ClFN3S
Molecular Weight351.88 g/mol
Exact Mass351.10
IUPAC Name2-(2-chloro-5-fluoro-1-propan-2-ylbenzimidazol-4-yl)-5-methyl-4-propan-2-yl-1,3-thiazole
SMILESCc1sc(-c2c(F)ccc3c2nc(Cl)n3C(C)C)nc1C(C)C
InChIInChI=1S/C17H19ClFN3S/c1-8(2)14-10(5)23-16(20-14)13-11(19)6-7-12-15(13)21-17(18)22(12)9(3)4/h6-9H,1-5H3
InChIKeyALXPJGJXDOLQCE-UHFFFAOYSA-N
XLogP5.97
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.88
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-fluoro-1-propan-2-ylbenzimidazol-4-yl)-5-methyl-4-propan-2-yl-1,3-thiazole?
The IUPAC name of 2-(2-chloro-5-fluoro-1-propan-2-ylbenzimidazol-4-yl)-5-methyl-4-propan-2-yl-1,3-thiazole (CID 58213132) is 2-(2-chloro-5-fluoro-1-propan-2-ylbenzimidazol-4-yl)-5-methyl-4-propan-2-yl-1,3-thiazole.
What is the SMILES notation for 2-(2-chloro-5-fluoro-1-propan-2-ylbenzimidazol-4-yl)-5-methyl-4-propan-2-yl-1,3-thiazole?
The canonical SMILES for 2-(2-chloro-5-fluoro-1-propan-2-ylbenzimidazol-4-yl)-5-methyl-4-propan-2-yl-1,3-thiazole is Cc1sc(-c2c(F)ccc3c2nc(Cl)n3C(C)C)nc1C(C)C.
What is the InChIKey of 2-(2-chloro-5-fluoro-1-propan-2-ylbenzimidazol-4-yl)-5-methyl-4-propan-2-yl-1,3-thiazole?
The InChIKey is ALXPJGJXDOLQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3S/c1-8(2)14-10(5)23-16(20-14)13-11(19)6-7-12-15(13)21-17(18)22(12)9(3)4/h6-9H,1-5H3.
What are the key properties of 2-(2-chloro-5-fluoro-1-propan-2-ylbenzimidazol-4-yl)-5-methyl-4-propan-2-yl-1,3-thiazole?
2-(2-chloro-5-fluoro-1-propan-2-ylbenzimidazol-4-yl)-5-methyl-4-propan-2-yl-1,3-thiazole has a molecular weight of 351.88 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-fluoro-1-propan-2-ylbenzimidazol-4-yl)-5-methyl-4-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 58213132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).