[1-[(2-chlorophenyl)methyl]-3-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-5-(trifluoromethyl)indol-2-yl]methanol

C22H16ClF3N4O2S — CID 118971362

IUPAC[1-[(2-chlorophenyl)methyl]-3-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-5-(trifluoromethyl)indol-2-yl]methanol
SMILESCOc1nn2cc(-c3c(CO)n(Cc4ccccc4Cl)c4ccc(C(F)(F)F)cc34)nc2s1
InChIInChI=1S/C22H16ClF3N4O2S/c1-32-21-28-30-10-16(27-20(30)33-21)19-14-8-13(22(24,25)26)6-7-17(14)29(18(19)11-31)9-12-4-2-3-5-15(12)23/h2-8,10,31H,9,11H2,1H3
InChIKeyMIPLYPFTLKIYOW-UHFFFAOYSA-N
MW492.91 g/mol
LogP5.63
Rot. Bonds5

About [1-[(2-chlorophenyl)methyl]-3-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-5-(trifluoromethyl)indol-2-yl]methanol

[1-[(2-chlorophenyl)methyl]-3-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-5-(trifluoromethyl)indol-2-yl]methanol (PubChem CID 118971362) has the molecular formula C22H16ClF3N4O2S and a molecular weight of 492.91 g/mol. Its IUPAC name is [1-[(2-chlorophenyl)methyl]-3-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-5-(trifluoromethyl)indol-2-yl]methanol.

Molecular Properties

Compound Name[1-[(2-chlorophenyl)methyl]-3-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-5-(trifluoromethyl)indol-2-yl]methanol
PubChem CID118971362
Molecular FormulaC22H16ClF3N4O2S
Molecular Weight492.91 g/mol
Exact Mass492.06
IUPAC Name[1-[(2-chlorophenyl)methyl]-3-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-5-(trifluoromethyl)indol-2-yl]methanol
SMILESCOc1nn2cc(-c3c(CO)n(Cc4ccccc4Cl)c4ccc(C(F)(F)F)cc34)nc2s1
InChIInChI=1S/C22H16ClF3N4O2S/c1-32-21-28-30-10-16(27-20(30)33-21)19-14-8-13(22(24,25)26)6-7-17(14)29(18(19)11-31)9-12-4-2-3-5-15(12)23/h2-8,10,31H,9,11H2,1H3
InChIKeyMIPLYPFTLKIYOW-UHFFFAOYSA-N
XLogP5.63
TPSA64.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.91
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[(2-chlorophenyl)methyl]-3-phenyl-5-(trifluoromethyl)indol-2-yl]methanol
CID 140928472
[1-[(2-chlorophenyl)methyl]-3-(2-fluoropyrimidin-5-yl)-5-methoxyindol-2-yl]methanol
CID 118967097
[1-[(2-chlorophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-(trifluoromethoxy)indol-2-yl]methanol
CID 118967091
[1-[(2-chlorophenyl)methyl]-3-(2-fluoropyrimidin-5-yl)-5-methoxyindol-2-yl]methanol;[1-[(2-chlorophenyl)methyl]-5-methoxy-3-(2-methoxypyrimidin-5-yl)indol-2-yl]methanol;[1-[(2-chlorophenyl)methyl]-5-methoxy-3-pyrimidin-5-ylindol-2-yl]methanol;[1-[(2-fluoro-4-methylphenyl)methyl]-5-methoxy-3-(2-methoxypyrimidin-5-yl)indol-2-yl]methanol
CID 161335033
[1-[(2-chlorophenyl)methyl]-3-(2-methylsulfanylpyrimidin-5-yl)-6-propan-2-yloxyindol-2-yl]methanol
CID 118967144
2-[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)pyrazolo[1,5-a]pyridin-4-yl]oxy-N-phenylacetamide
CID 147673011
methyl 2-[2-[2-(2-chlorophenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 43940990
2-[1-[(2-chlorophenyl)methyl]-5-fluoro-3-methylsulfonylindol-2-yl]acetic acid
CID 67856609
methyl 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetate
CID 780689
2-[1-[(2-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetohydrazide
CID 10832199
2-[4-chloro-3-[[3-(4-methoxyphenoxy)-2-methyl-6-(trifluoromethyl)indol-1-yl]methyl]phenoxy]propanoic acid
CID 18438929
N-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 9459968

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chlorophenyl)methyl]-3-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-5-(trifluoromethyl)indol-2-yl]methanol?
The IUPAC name of [1-[(2-chlorophenyl)methyl]-3-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-5-(trifluoromethyl)indol-2-yl]methanol (CID 118971362) is [1-[(2-chlorophenyl)methyl]-3-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-5-(trifluoromethyl)indol-2-yl]methanol.
What is the SMILES notation for [1-[(2-chlorophenyl)methyl]-3-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-5-(trifluoromethyl)indol-2-yl]methanol?
The canonical SMILES for [1-[(2-chlorophenyl)methyl]-3-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-5-(trifluoromethyl)indol-2-yl]methanol is COc1nn2cc(-c3c(CO)n(Cc4ccccc4Cl)c4ccc(C(F)(F)F)cc34)nc2s1.
What is the InChIKey of [1-[(2-chlorophenyl)methyl]-3-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-5-(trifluoromethyl)indol-2-yl]methanol?
The InChIKey is MIPLYPFTLKIYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N4O2S/c1-32-21-28-30-10-16(27-20(30)33-21)19-14-8-13(22(24,25)26)6-7-17(14)29(18(19)11-31)9-12-4-2-3-5-15(12)23/h2-8,10,31H,9,11H2,1H3.
What are the key properties of [1-[(2-chlorophenyl)methyl]-3-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-5-(trifluoromethyl)indol-2-yl]methanol?
[1-[(2-chlorophenyl)methyl]-3-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-5-(trifluoromethyl)indol-2-yl]methanol has a molecular weight of 492.91 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chlorophenyl)methyl]-3-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-5-(trifluoromethyl)indol-2-yl]methanol is sourced from PubChem (CID 118971362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).