1-[2-chloro-4-[4-[(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]phenoxy]-2-methylpropan-2-ol

C21H22ClN5O3S — CID 155315149

IUPAC1-[2-chloro-4-[4-[(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]phenoxy]-2-methylpropan-2-ol
SMILESCC(C)(O)COc1ccc(-n2cc(C(O)c3c(C4CC4)sc4cncn34)nn2)cc1Cl
InChIInChI=1S/C21H22ClN5O3S/c1-21(2,29)10-30-16-6-5-13(7-14(16)22)27-9-15(24-25-27)19(28)18-20(12-3-4-12)31-17-8-23-11-26(17)18/h5-9,11-12,19,28-29H,3-4,10H2,1-2H3
InChIKeyBNFYQMVEOQYEAN-UHFFFAOYSA-N
MW459.96 g/mol
LogP3.74
Rot. Bonds7

About 1-[2-chloro-4-[4-[(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]phenoxy]-2-methylpropan-2-ol

1-[2-chloro-4-[4-[(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]phenoxy]-2-methylpropan-2-ol (PubChem CID 155315149) has the molecular formula C21H22ClN5O3S and a molecular weight of 459.96 g/mol. Its IUPAC name is 1-[2-chloro-4-[4-[(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]phenoxy]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[2-chloro-4-[4-[(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]phenoxy]-2-methylpropan-2-ol
PubChem CID155315149
Molecular FormulaC21H22ClN5O3S
Molecular Weight459.96 g/mol
Exact Mass459.11
IUPAC Name1-[2-chloro-4-[4-[(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]phenoxy]-2-methylpropan-2-ol
SMILESCC(C)(O)COc1ccc(-n2cc(C(O)c3c(C4CC4)sc4cncn34)nn2)cc1Cl
InChIInChI=1S/C21H22ClN5O3S/c1-21(2,29)10-30-16-6-5-13(7-14(16)22)27-9-15(24-25-27)19(28)18-20(12-3-4-12)31-17-8-23-11-26(17)18/h5-9,11-12,19,28-29H,3-4,10H2,1-2H3
InChIKeyBNFYQMVEOQYEAN-UHFFFAOYSA-N
XLogP3.74
TPSA97.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[4-[(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]phenoxy]-2-methylpropan-2-ol?
The IUPAC name of 1-[2-chloro-4-[4-[(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]phenoxy]-2-methylpropan-2-ol (CID 155315149) is 1-[2-chloro-4-[4-[(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]phenoxy]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[2-chloro-4-[4-[(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]phenoxy]-2-methylpropan-2-ol?
The canonical SMILES for 1-[2-chloro-4-[4-[(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]phenoxy]-2-methylpropan-2-ol is CC(C)(O)COc1ccc(-n2cc(C(O)c3c(C4CC4)sc4cncn34)nn2)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-[4-[(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]phenoxy]-2-methylpropan-2-ol?
The InChIKey is BNFYQMVEOQYEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O3S/c1-21(2,29)10-30-16-6-5-13(7-14(16)22)27-9-15(24-25-27)19(28)18-20(12-3-4-12)31-17-8-23-11-26(17)18/h5-9,11-12,19,28-29H,3-4,10H2,1-2H3.
What are the key properties of 1-[2-chloro-4-[4-[(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]phenoxy]-2-methylpropan-2-ol?
1-[2-chloro-4-[4-[(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]phenoxy]-2-methylpropan-2-ol has a molecular weight of 459.96 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[4-[(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-1-yl]phenoxy]-2-methylpropan-2-ol is sourced from PubChem (CID 155315149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).