[2-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-5-methoxyphenyl]-cyclopentylmethanone

C23H22BrNO2S2 — CID 90900086

IUPAC[2-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-5-methoxyphenyl]-cyclopentylmethanone
SMILESCOc1ccc(-c2nc(CSc3ccccc3)c(Br)s2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C23H22BrNO2S2/c1-27-16-11-12-18(19(13-16)21(26)15-7-5-6-8-15)23-25-20(22(24)29-23)14-28-17-9-3-2-4-10-17/h2-4,9-13,15H,5-8,14H2,1H3
InChIKeyZJQSCNFDUJYDLQ-UHFFFAOYSA-N
MW488.47 g/mol
LogP7.25
Rot. Bonds7

About [2-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-5-methoxyphenyl]-cyclopentylmethanone

[2-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-5-methoxyphenyl]-cyclopentylmethanone (PubChem CID 90900086) has the molecular formula C23H22BrNO2S2 and a molecular weight of 488.47 g/mol. Its IUPAC name is [2-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-5-methoxyphenyl]-cyclopentylmethanone.

Molecular Properties

Compound Name[2-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-5-methoxyphenyl]-cyclopentylmethanone
PubChem CID90900086
Molecular FormulaC23H22BrNO2S2
Molecular Weight488.47 g/mol
Exact Mass487.03
IUPAC Name[2-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-5-methoxyphenyl]-cyclopentylmethanone
SMILESCOc1ccc(-c2nc(CSc3ccccc3)c(Br)s2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C23H22BrNO2S2/c1-27-16-11-12-18(19(13-16)21(26)15-7-5-6-8-15)23-25-20(22(24)29-23)14-28-17-9-3-2-4-10-17/h2-4,9-13,15H,5-8,14H2,1H3
InChIKeyZJQSCNFDUJYDLQ-UHFFFAOYSA-N
XLogP7.25
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.47
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-5-methoxyphenyl]-cyclopentylmethanone?
The IUPAC name of [2-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-5-methoxyphenyl]-cyclopentylmethanone (CID 90900086) is [2-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-5-methoxyphenyl]-cyclopentylmethanone.
What is the SMILES notation for [2-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-5-methoxyphenyl]-cyclopentylmethanone?
The canonical SMILES for [2-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-5-methoxyphenyl]-cyclopentylmethanone is COc1ccc(-c2nc(CSc3ccccc3)c(Br)s2)c(C(=O)C2CCCC2)c1.
What is the InChIKey of [2-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-5-methoxyphenyl]-cyclopentylmethanone?
The InChIKey is ZJQSCNFDUJYDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrNO2S2/c1-27-16-11-12-18(19(13-16)21(26)15-7-5-6-8-15)23-25-20(22(24)29-23)14-28-17-9-3-2-4-10-17/h2-4,9-13,15H,5-8,14H2,1H3.
What are the key properties of [2-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-5-methoxyphenyl]-cyclopentylmethanone?
[2-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-5-methoxyphenyl]-cyclopentylmethanone has a molecular weight of 488.47 g/mol, XLogP of 7.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-5-methoxyphenyl]-cyclopentylmethanone is sourced from PubChem (CID 90900086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).