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

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

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Related Compounds

3-[4-[4-(1-Benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-1-(3-chloro-2-ethyl-4-pyridinyl)pyrrolidin-2-one
CID 166629434
4-(1-Benzofuran-2-yl)-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3-thiazole
CID 2370900
4-(1-Benzofuran-2-yl)-2-[5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole
CID 2525051
4-(1-benzofuran-2-yl)-N-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-1,3-thiazol-2-amine
CID 76329790
N-{[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1-(1,3-thiazol-2-yl)ethanamine
CID 45198190
4-(1-Benzofuran-2-yl)-2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole
CID 140936364
2-[(E)-2-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]ethenyl]-1,3-benzothiazole
CID 6002738
4-(3-Methyl-1-benzofuran-2-yl)-2-[5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole
CID 2525031
(1R)-N-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine
CID 25456169
(1S)-N-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine
CID 25456177
N-{[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)-1-propanamine
CID 25481436
(E)-2-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-pyridin-3-ylprop-2-enenitrile
CID 6046219

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).