(3S)-2-[(4-bromophenyl)methyl]-3-(phenylmethoxymethyl)-3H-1,2-thiazole 1,1-dioxide

C18H18BrNO3S — CID 51360541

IUPAC(3S)-2-[(4-bromophenyl)methyl]-3-(phenylmethoxymethyl)-3H-1,2-thiazole 1,1-dioxide
SMILESO=S1(=O)C=C[C@@H](COCc2ccccc2)N1Cc1ccc(Br)cc1
InChIInChI=1S/C18H18BrNO3S/c19-17-8-6-15(7-9-17)12-20-18(10-11-24(20,21)22)14-23-13-16-4-2-1-3-5-16/h1-11,18H,12-14H2/t18-/m0/s1
InChIKeyGSGQMERQDFFDRC-SFHVURJKSA-N
MW408.32 g/mol
LogP3.69
Rot. Bonds6

About (3S)-2-[(4-bromophenyl)methyl]-3-(phenylmethoxymethyl)-3H-1,2-thiazole 1,1-dioxide

(3S)-2-[(4-bromophenyl)methyl]-3-(phenylmethoxymethyl)-3H-1,2-thiazole 1,1-dioxide (PubChem CID 51360541) has the molecular formula C18H18BrNO3S and a molecular weight of 408.32 g/mol. Its IUPAC name is (3S)-2-[(4-bromophenyl)methyl]-3-(phenylmethoxymethyl)-3H-1,2-thiazole 1,1-dioxide.

Molecular Properties

Compound Name(3S)-2-[(4-bromophenyl)methyl]-3-(phenylmethoxymethyl)-3H-1,2-thiazole 1,1-dioxide
PubChem CID51360541
Molecular FormulaC18H18BrNO3S
Molecular Weight408.32 g/mol
Exact Mass407.02
IUPAC Name(3S)-2-[(4-bromophenyl)methyl]-3-(phenylmethoxymethyl)-3H-1,2-thiazole 1,1-dioxide
SMILESO=S1(=O)C=C[C@@H](COCc2ccccc2)N1Cc1ccc(Br)cc1
InChIInChI=1S/C18H18BrNO3S/c19-17-8-6-15(7-9-17)12-20-18(10-11-24(20,21)22)14-23-13-16-4-2-1-3-5-16/h1-11,18H,12-14H2/t18-/m0/s1
InChIKeyGSGQMERQDFFDRC-SFHVURJKSA-N
XLogP3.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(4-bromophenyl)methyl]-3-(phenylmethoxymethyl)-3H-1,2-thiazole 1,1-dioxide?
The IUPAC name of (3S)-2-[(4-bromophenyl)methyl]-3-(phenylmethoxymethyl)-3H-1,2-thiazole 1,1-dioxide (CID 51360541) is (3S)-2-[(4-bromophenyl)methyl]-3-(phenylmethoxymethyl)-3H-1,2-thiazole 1,1-dioxide.
What is the SMILES notation for (3S)-2-[(4-bromophenyl)methyl]-3-(phenylmethoxymethyl)-3H-1,2-thiazole 1,1-dioxide?
The canonical SMILES for (3S)-2-[(4-bromophenyl)methyl]-3-(phenylmethoxymethyl)-3H-1,2-thiazole 1,1-dioxide is O=S1(=O)C=C[C@@H](COCc2ccccc2)N1Cc1ccc(Br)cc1.
What is the InChIKey of (3S)-2-[(4-bromophenyl)methyl]-3-(phenylmethoxymethyl)-3H-1,2-thiazole 1,1-dioxide?
The InChIKey is GSGQMERQDFFDRC-SFHVURJKSA-N. The full InChI is InChI=1S/C18H18BrNO3S/c19-17-8-6-15(7-9-17)12-20-18(10-11-24(20,21)22)14-23-13-16-4-2-1-3-5-16/h1-11,18H,12-14H2/t18-/m0/s1.
What are the key properties of (3S)-2-[(4-bromophenyl)methyl]-3-(phenylmethoxymethyl)-3H-1,2-thiazole 1,1-dioxide?
(3S)-2-[(4-bromophenyl)methyl]-3-(phenylmethoxymethyl)-3H-1,2-thiazole 1,1-dioxide has a molecular weight of 408.32 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(4-bromophenyl)methyl]-3-(phenylmethoxymethyl)-3H-1,2-thiazole 1,1-dioxide is sourced from PubChem (CID 51360541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).