(4-bromophenyl)-[(3S)-1,1-dioxo-3-(phenylmethoxymethyl)-3H-1,2-thiazol-2-yl]methanone

C18H16BrNO4S — CID 53240087

IUPAC(4-bromophenyl)-[(3S)-1,1-dioxo-3-(phenylmethoxymethyl)-3H-1,2-thiazol-2-yl]methanone
SMILESO=C(c1ccc(Br)cc1)N1[C@H](COCc2ccccc2)C=CS1(=O)=O
InChIInChI=1S/C18H16BrNO4S/c19-16-8-6-15(7-9-16)18(21)20-17(10-11-25(20,22)23)13-24-12-14-4-2-1-3-5-14/h1-11,17H,12-13H2/t17-/m0/s1
InChIKeyXTNKFCXRADNKAZ-KRWDZBQOSA-N
MW422.30 g/mol
LogP3.33
Rot. Bonds5

About (4-bromophenyl)-[(3S)-1,1-dioxo-3-(phenylmethoxymethyl)-3H-1,2-thiazol-2-yl]methanone

(4-bromophenyl)-[(3S)-1,1-dioxo-3-(phenylmethoxymethyl)-3H-1,2-thiazol-2-yl]methanone (PubChem CID 53240087) has the molecular formula C18H16BrNO4S and a molecular weight of 422.30 g/mol. Its IUPAC name is (4-bromophenyl)-[(3S)-1,1-dioxo-3-(phenylmethoxymethyl)-3H-1,2-thiazol-2-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[(3S)-1,1-dioxo-3-(phenylmethoxymethyl)-3H-1,2-thiazol-2-yl]methanone
PubChem CID53240087
Molecular FormulaC18H16BrNO4S
Molecular Weight422.30 g/mol
Exact Mass421.00
IUPAC Name(4-bromophenyl)-[(3S)-1,1-dioxo-3-(phenylmethoxymethyl)-3H-1,2-thiazol-2-yl]methanone
SMILESO=C(c1ccc(Br)cc1)N1[C@H](COCc2ccccc2)C=CS1(=O)=O
InChIInChI=1S/C18H16BrNO4S/c19-16-8-6-15(7-9-16)18(21)20-17(10-11-25(20,22)23)13-24-12-14-4-2-1-3-5-14/h1-11,17H,12-13H2/t17-/m0/s1
InChIKeyXTNKFCXRADNKAZ-KRWDZBQOSA-N
XLogP3.33
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.30
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[(3S)-1,1-dioxo-3-(phenylmethoxymethyl)-3H-1,2-thiazol-2-yl]methanone?
The IUPAC name of (4-bromophenyl)-[(3S)-1,1-dioxo-3-(phenylmethoxymethyl)-3H-1,2-thiazol-2-yl]methanone (CID 53240087) is (4-bromophenyl)-[(3S)-1,1-dioxo-3-(phenylmethoxymethyl)-3H-1,2-thiazol-2-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[(3S)-1,1-dioxo-3-(phenylmethoxymethyl)-3H-1,2-thiazol-2-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[(3S)-1,1-dioxo-3-(phenylmethoxymethyl)-3H-1,2-thiazol-2-yl]methanone is O=C(c1ccc(Br)cc1)N1[C@H](COCc2ccccc2)C=CS1(=O)=O.
What is the InChIKey of (4-bromophenyl)-[(3S)-1,1-dioxo-3-(phenylmethoxymethyl)-3H-1,2-thiazol-2-yl]methanone?
The InChIKey is XTNKFCXRADNKAZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H16BrNO4S/c19-16-8-6-15(7-9-16)18(21)20-17(10-11-25(20,22)23)13-24-12-14-4-2-1-3-5-14/h1-11,17H,12-13H2/t17-/m0/s1.
What are the key properties of (4-bromophenyl)-[(3S)-1,1-dioxo-3-(phenylmethoxymethyl)-3H-1,2-thiazol-2-yl]methanone?
(4-bromophenyl)-[(3S)-1,1-dioxo-3-(phenylmethoxymethyl)-3H-1,2-thiazol-2-yl]methanone has a molecular weight of 422.30 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[(3S)-1,1-dioxo-3-(phenylmethoxymethyl)-3H-1,2-thiazol-2-yl]methanone is sourced from PubChem (CID 53240087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).