2-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]-5-methyl-1,3,4-thiadiazole

C26H23FN4O3S2 — CID 58065539

IUPAC2-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]-5-methyl-1,3,4-thiadiazole
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(-c3nnc(C)s3)cc2F)cc(-c2ccc(-c3nccs3)[nH]2)c1
InChIInChI=1S/C26H23FN4O3S2/c1-15(14-32-3)33-19-10-18(22-5-6-23(29-22)26-28-8-9-35-26)11-20(13-19)34-24-7-4-17(12-21(24)27)25-31-30-16(2)36-25/h4-13,15,29H,14H2,1-3H3/t15-/m0/s1
InChIKeyTYPYTOWRBGMVDR-HNNXBMFYSA-N
MW522.63 g/mol
LogP6.98
Rot. Bonds9

About 2-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]-5-methyl-1,3,4-thiadiazole

2-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]-5-methyl-1,3,4-thiadiazole (PubChem CID 58065539) has the molecular formula C26H23FN4O3S2 and a molecular weight of 522.63 g/mol. Its IUPAC name is 2-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]-5-methyl-1,3,4-thiadiazole
PubChem CID58065539
Molecular FormulaC26H23FN4O3S2
Molecular Weight522.63 g/mol
Exact Mass522.12
IUPAC Name2-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]-5-methyl-1,3,4-thiadiazole
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(-c3nnc(C)s3)cc2F)cc(-c2ccc(-c3nccs3)[nH]2)c1
InChIInChI=1S/C26H23FN4O3S2/c1-15(14-32-3)33-19-10-18(22-5-6-23(29-22)26-28-8-9-35-26)11-20(13-19)34-24-7-4-17(12-21(24)27)25-31-30-16(2)36-25/h4-13,15,29H,14H2,1-3H3/t15-/m0/s1
InChIKeyTYPYTOWRBGMVDR-HNNXBMFYSA-N
XLogP6.98
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.63
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]-5-methyl-1,3,4-thiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]-5-methyl-1,3,4-thiadiazole (CID 58065539) is 2-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]-5-methyl-1,3,4-thiadiazole is COC[C@H](C)Oc1cc(Oc2ccc(-c3nnc(C)s3)cc2F)cc(-c2ccc(-c3nccs3)[nH]2)c1.
What is the InChIKey of 2-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]-5-methyl-1,3,4-thiadiazole?
The InChIKey is TYPYTOWRBGMVDR-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H23FN4O3S2/c1-15(14-32-3)33-19-10-18(22-5-6-23(29-22)26-28-8-9-35-26)11-20(13-19)34-24-7-4-17(12-21(24)27)25-31-30-16(2)36-25/h4-13,15,29H,14H2,1-3H3/t15-/m0/s1.
What are the key properties of 2-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]-5-methyl-1,3,4-thiadiazole?
2-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]-5-methyl-1,3,4-thiadiazole has a molecular weight of 522.63 g/mol, XLogP of 6.98, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 58065539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).