2-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole

C17H10BrFN2OS3 — CID 15988515

IUPAC2-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole
SMILESCOc1ccc(-c2csc(-c3nc(-c4ccc(Br)s4)cs3)n2)cc1F
InChIInChI=1S/C17H10BrFN2OS3/c1-22-13-3-2-9(6-10(13)19)11-7-23-16(20-11)17-21-12(8-24-17)14-4-5-15(18)25-14/h2-8H,1H3
InChIKeyOATZCKZZCBLROT-UHFFFAOYSA-N
MW453.38 g/mol
LogP6.57
Rot. Bonds4

About 2-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole

2-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole (PubChem CID 15988515) has the molecular formula C17H10BrFN2OS3 and a molecular weight of 453.38 g/mol. Its IUPAC name is 2-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole
PubChem CID15988515
Molecular FormulaC17H10BrFN2OS3
Molecular Weight453.38 g/mol
Exact Mass451.91
IUPAC Name2-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole
SMILESCOc1ccc(-c2csc(-c3nc(-c4ccc(Br)s4)cs3)n2)cc1F
InChIInChI=1S/C17H10BrFN2OS3/c1-22-13-3-2-9(6-10(13)19)11-7-23-16(20-11)17-21-12(8-24-17)14-4-5-15(18)25-14/h2-8H,1H3
InChIKeyOATZCKZZCBLROT-UHFFFAOYSA-N
XLogP6.57
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.38
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole?
The IUPAC name of 2-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole (CID 15988515) is 2-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole.
What is the SMILES notation for 2-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole?
The canonical SMILES for 2-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole is COc1ccc(-c2csc(-c3nc(-c4ccc(Br)s4)cs3)n2)cc1F.
What is the InChIKey of 2-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole?
The InChIKey is OATZCKZZCBLROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrFN2OS3/c1-22-13-3-2-9(6-10(13)19)11-7-23-16(20-11)17-21-12(8-24-17)14-4-5-15(18)25-14/h2-8H,1H3.
What are the key properties of 2-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole?
2-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole has a molecular weight of 453.38 g/mol, XLogP of 6.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 15988515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).