5-[[(S)-[(R)-(4-bromophenyl)-phenylmethyl]sulfinyl]methyl]-1,3-thiazole

C17H14BrNOS2 — CID 155510548

IUPAC5-[[(S)-[(R)-(4-bromophenyl)-phenylmethyl]sulfinyl]methyl]-1,3-thiazole
SMILESO=[S@@](Cc1cncs1)[C@H](c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C17H14BrNOS2/c18-15-8-6-14(7-9-15)17(13-4-2-1-3-5-13)22(20)11-16-10-19-12-21-16/h1-10,12,17H,11H2/t17-,22+/m1/s1
InChIKeyWTQVZZYEGQKTRU-VGSWGCGISA-N
MW392.34 g/mol
LogP4.94
Rot. Bonds5

About 5-[[(S)-[(R)-(4-bromophenyl)-phenylmethyl]sulfinyl]methyl]-1,3-thiazole

5-[[(S)-[(R)-(4-bromophenyl)-phenylmethyl]sulfinyl]methyl]-1,3-thiazole (PubChem CID 155510548) has the molecular formula C17H14BrNOS2 and a molecular weight of 392.34 g/mol. Its IUPAC name is 5-[[(S)-[(R)-(4-bromophenyl)-phenylmethyl]sulfinyl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name5-[[(S)-[(R)-(4-bromophenyl)-phenylmethyl]sulfinyl]methyl]-1,3-thiazole
PubChem CID155510548
Molecular FormulaC17H14BrNOS2
Molecular Weight392.34 g/mol
Exact Mass390.97
IUPAC Name5-[[(S)-[(R)-(4-bromophenyl)-phenylmethyl]sulfinyl]methyl]-1,3-thiazole
SMILESO=[S@@](Cc1cncs1)[C@H](c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C17H14BrNOS2/c18-15-8-6-14(7-9-15)17(13-4-2-1-3-5-13)22(20)11-16-10-19-12-21-16/h1-10,12,17H,11H2/t17-,22+/m1/s1
InChIKeyWTQVZZYEGQKTRU-VGSWGCGISA-N
XLogP4.94
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[(S)-[(R)-(4-bromophenyl)-phenylmethyl]sulfinyl]methyl]-1,3-thiazole?
The IUPAC name of 5-[[(S)-[(R)-(4-bromophenyl)-phenylmethyl]sulfinyl]methyl]-1,3-thiazole (CID 155510548) is 5-[[(S)-[(R)-(4-bromophenyl)-phenylmethyl]sulfinyl]methyl]-1,3-thiazole.
What is the SMILES notation for 5-[[(S)-[(R)-(4-bromophenyl)-phenylmethyl]sulfinyl]methyl]-1,3-thiazole?
The canonical SMILES for 5-[[(S)-[(R)-(4-bromophenyl)-phenylmethyl]sulfinyl]methyl]-1,3-thiazole is O=[S@@](Cc1cncs1)[C@H](c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of 5-[[(S)-[(R)-(4-bromophenyl)-phenylmethyl]sulfinyl]methyl]-1,3-thiazole?
The InChIKey is WTQVZZYEGQKTRU-VGSWGCGISA-N. The full InChI is InChI=1S/C17H14BrNOS2/c18-15-8-6-14(7-9-15)17(13-4-2-1-3-5-13)22(20)11-16-10-19-12-21-16/h1-10,12,17H,11H2/t17-,22+/m1/s1.
What are the key properties of 5-[[(S)-[(R)-(4-bromophenyl)-phenylmethyl]sulfinyl]methyl]-1,3-thiazole?
5-[[(S)-[(R)-(4-bromophenyl)-phenylmethyl]sulfinyl]methyl]-1,3-thiazole has a molecular weight of 392.34 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(S)-[(R)-(4-bromophenyl)-phenylmethyl]sulfinyl]methyl]-1,3-thiazole is sourced from PubChem (CID 155510548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).