1-(1-methylimidazol-2-yl)-1-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]ethanol

C44H38N10O2S2 — CID 174158756

IUPAC1-(1-methylimidazol-2-yl)-1-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]ethanol
SMILESCn1ccnc1C(C)(O)c1cccc(-c2csc(-c3c[nH]c4ncccc34)n2)c1.Cn1ccnc1C(C)(O)c1cccc(-c2csc(-c3c[nH]c4ncccc34)n2)c1
InChIInChI=1S/2C22H19N5OS/c2*1-22(28,21-24-9-10-27(21)2)15-6-3-5-14(11-15)18-13-29-20(26-18)17-12-25-19-16(17)7-4-8-23-19/h2*3-13,28H,1-2H3,(H,23,25)
InChIKeyHLWGVQVHUIWKHA-UHFFFAOYSA-N
MW802.99 g/mol
LogP8.69
Rot. Bonds8

About 1-(1-methylimidazol-2-yl)-1-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]ethanol

1-(1-methylimidazol-2-yl)-1-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]ethanol (PubChem CID 174158756) has the molecular formula C44H38N10O2S2 and a molecular weight of 802.99 g/mol. Its IUPAC name is 1-(1-methylimidazol-2-yl)-1-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]ethanol.

Molecular Properties

Compound Name1-(1-methylimidazol-2-yl)-1-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]ethanol
PubChem CID174158756
Molecular FormulaC44H38N10O2S2
Molecular Weight802.99 g/mol
Exact Mass802.26
IUPAC Name1-(1-methylimidazol-2-yl)-1-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]ethanol
SMILESCn1ccnc1C(C)(O)c1cccc(-c2csc(-c3c[nH]c4ncccc34)n2)c1.Cn1ccnc1C(C)(O)c1cccc(-c2csc(-c3c[nH]c4ncccc34)n2)c1
InChIInChI=1S/2C22H19N5OS/c2*1-22(28,21-24-9-10-27(21)2)15-6-3-5-14(11-15)18-13-29-20(26-18)17-12-25-19-16(17)7-4-8-23-19/h2*3-13,28H,1-2H3,(H,23,25)
InChIKeyHLWGVQVHUIWKHA-UHFFFAOYSA-N
XLogP8.69
TPSA159.24 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.99
LogP ≤ 58.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylimidazol-2-yl)-1-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]ethanol?
The IUPAC name of 1-(1-methylimidazol-2-yl)-1-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]ethanol (CID 174158756) is 1-(1-methylimidazol-2-yl)-1-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]ethanol.
What is the SMILES notation for 1-(1-methylimidazol-2-yl)-1-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]ethanol?
The canonical SMILES for 1-(1-methylimidazol-2-yl)-1-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]ethanol is Cn1ccnc1C(C)(O)c1cccc(-c2csc(-c3c[nH]c4ncccc34)n2)c1.Cn1ccnc1C(C)(O)c1cccc(-c2csc(-c3c[nH]c4ncccc34)n2)c1.
What is the InChIKey of 1-(1-methylimidazol-2-yl)-1-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]ethanol?
The InChIKey is HLWGVQVHUIWKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H19N5OS/c2*1-22(28,21-24-9-10-27(21)2)15-6-3-5-14(11-15)18-13-29-20(26-18)17-12-25-19-16(17)7-4-8-23-19/h2*3-13,28H,1-2H3,(H,23,25).
What are the key properties of 1-(1-methylimidazol-2-yl)-1-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]ethanol?
1-(1-methylimidazol-2-yl)-1-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]ethanol has a molecular weight of 802.99 g/mol, XLogP of 8.69, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylimidazol-2-yl)-1-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]ethanol is sourced from PubChem (CID 174158756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).