2-[(2S)-2-(4-chloropyrazol-1-yl)propyl]-4-(3-methyl-1-benzofuran-2-yl)-1,3-thiazole

C18H16ClN3OS — CID 52539311

IUPAC2-[(2S)-2-(4-chloropyrazol-1-yl)propyl]-4-(3-methyl-1-benzofuran-2-yl)-1,3-thiazole
SMILESCc1c(-c2csc(C[C@H](C)n3cc(Cl)cn3)n2)oc2ccccc12
InChIInChI=1S/C18H16ClN3OS/c1-11(22-9-13(19)8-20-22)7-17-21-15(10-24-17)18-12(2)14-5-3-4-6-16(14)23-18/h3-6,8-11H,7H2,1-2H3/t11-/m0/s1
InChIKeyBJUOJLWABLULBS-NSHDSACASA-N
MW357.87 g/mol
LogP5.52
Rot. Bonds4

About 2-[(2S)-2-(4-chloropyrazol-1-yl)propyl]-4-(3-methyl-1-benzofuran-2-yl)-1,3-thiazole

2-[(2S)-2-(4-chloropyrazol-1-yl)propyl]-4-(3-methyl-1-benzofuran-2-yl)-1,3-thiazole (PubChem CID 52539311) has the molecular formula C18H16ClN3OS and a molecular weight of 357.87 g/mol. Its IUPAC name is 2-[(2S)-2-(4-chloropyrazol-1-yl)propyl]-4-(3-methyl-1-benzofuran-2-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-[(2S)-2-(4-chloropyrazol-1-yl)propyl]-4-(3-methyl-1-benzofuran-2-yl)-1,3-thiazole
PubChem CID52539311
Molecular FormulaC18H16ClN3OS
Molecular Weight357.87 g/mol
Exact Mass357.07
IUPAC Name2-[(2S)-2-(4-chloropyrazol-1-yl)propyl]-4-(3-methyl-1-benzofuran-2-yl)-1,3-thiazole
SMILESCc1c(-c2csc(C[C@H](C)n3cc(Cl)cn3)n2)oc2ccccc12
InChIInChI=1S/C18H16ClN3OS/c1-11(22-9-13(19)8-20-22)7-17-21-15(10-24-17)18-12(2)14-5-3-4-6-16(14)23-18/h3-6,8-11H,7H2,1-2H3/t11-/m0/s1
InChIKeyBJUOJLWABLULBS-NSHDSACASA-N
XLogP5.52
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.87
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(4-chloropyrazol-1-yl)propyl]-4-(3-methyl-1-benzofuran-2-yl)-1,3-thiazole?
The IUPAC name of 2-[(2S)-2-(4-chloropyrazol-1-yl)propyl]-4-(3-methyl-1-benzofuran-2-yl)-1,3-thiazole (CID 52539311) is 2-[(2S)-2-(4-chloropyrazol-1-yl)propyl]-4-(3-methyl-1-benzofuran-2-yl)-1,3-thiazole.
What is the SMILES notation for 2-[(2S)-2-(4-chloropyrazol-1-yl)propyl]-4-(3-methyl-1-benzofuran-2-yl)-1,3-thiazole?
The canonical SMILES for 2-[(2S)-2-(4-chloropyrazol-1-yl)propyl]-4-(3-methyl-1-benzofuran-2-yl)-1,3-thiazole is Cc1c(-c2csc(C[C@H](C)n3cc(Cl)cn3)n2)oc2ccccc12.
What is the InChIKey of 2-[(2S)-2-(4-chloropyrazol-1-yl)propyl]-4-(3-methyl-1-benzofuran-2-yl)-1,3-thiazole?
The InChIKey is BJUOJLWABLULBS-NSHDSACASA-N. The full InChI is InChI=1S/C18H16ClN3OS/c1-11(22-9-13(19)8-20-22)7-17-21-15(10-24-17)18-12(2)14-5-3-4-6-16(14)23-18/h3-6,8-11H,7H2,1-2H3/t11-/m0/s1.
What are the key properties of 2-[(2S)-2-(4-chloropyrazol-1-yl)propyl]-4-(3-methyl-1-benzofuran-2-yl)-1,3-thiazole?
2-[(2S)-2-(4-chloropyrazol-1-yl)propyl]-4-(3-methyl-1-benzofuran-2-yl)-1,3-thiazole has a molecular weight of 357.87 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(4-chloropyrazol-1-yl)propyl]-4-(3-methyl-1-benzofuran-2-yl)-1,3-thiazole is sourced from PubChem (CID 52539311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).