4-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-3H-1,3-thiazol-2-one

C17H17ClN2O2S — CID 140512708

IUPAC4-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)cs1
InChIInChI=1S/C17H17ClN2O2S/c18-14-3-1-2-12-13(15-10-23-17(21)19-15)9-20(16(12)14)8-11-4-6-22-7-5-11/h1-3,9-11H,4-8H2,(H,19,21)
InChIKeyXIXJPPPAIQVFGX-UHFFFAOYSA-N
MW348.86 g/mol
LogP4.14
Rot. Bonds3

About 4-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-3H-1,3-thiazol-2-one

4-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-3H-1,3-thiazol-2-one (PubChem CID 140512708) has the molecular formula C17H17ClN2O2S and a molecular weight of 348.86 g/mol. Its IUPAC name is 4-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-3H-1,3-thiazol-2-one
PubChem CID140512708
Molecular FormulaC17H17ClN2O2S
Molecular Weight348.86 g/mol
Exact Mass348.07
IUPAC Name4-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)cs1
InChIInChI=1S/C17H17ClN2O2S/c18-14-3-1-2-12-13(15-10-23-17(21)19-15)9-20(16(12)14)8-11-4-6-22-7-5-11/h1-3,9-11H,4-8H2,(H,19,21)
InChIKeyXIXJPPPAIQVFGX-UHFFFAOYSA-N
XLogP4.14
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-1-(oxan-4-ylmethyl)indole-3-carbonitrile;phosphoryl trichloride
CID 158296761
3-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 68536644
2-[(4S)-5-[[3-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide
CID 68536692
2-[(3R)-4-[[3-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylpiperazin-1-yl]acetamide
CID 68538155
7-chloro-1-(cyclohexylmethyl)indole-3-carboxylic acid
CID 68674009
1-[[3-[7-chloro-1-[(1,1-dioxothian-4-yl)methyl]indol-3-yl]-1,2,4-thiadiazol-5-yl]methyl]piperidin-4-ol
CID 68676529
N-ethyl-N-[[3-[7-fluoro-1-(oxan-4-ylmethyl)indol-3-yl]-1,2,4-thiadiazol-5-yl]methyl]ethanamine
CID 68699201
3-methyl-1-(oxan-4-ylmethyl)pyridin-2-one
CID 115634011
8-(2-chlorophenyl)-6-(cyclopropylmethyl)-1,6-naphthyridin-5-one
CID 67695813
[7-chloro-1-(cyclohexylmethyl)indol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 69490579
4-methoxy-3-(oxan-4-ylmethyl)-1H-benzimidazol-2-one
CID 117208672
4-ethoxy-1-(oxan-4-ylmethyl)indole
CID 83174245

Frequently Asked Questions

What is the IUPAC name of 4-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-3H-1,3-thiazol-2-one (CID 140512708) is 4-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-3H-1,3-thiazol-2-one is O=c1[nH]c(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)cs1.
What is the InChIKey of 4-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-3H-1,3-thiazol-2-one?
The InChIKey is XIXJPPPAIQVFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2S/c18-14-3-1-2-12-13(15-10-23-17(21)19-15)9-20(16(12)14)8-11-4-6-22-7-5-11/h1-3,9-11H,4-8H2,(H,19,21).
What are the key properties of 4-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-3H-1,3-thiazol-2-one?
4-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-3H-1,3-thiazol-2-one has a molecular weight of 348.86 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 140512708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).