1,3-benzodioxol-5-yl-[2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]methanone

C23H19NO4S — CID 5114658

IUPAC1,3-benzodioxol-5-yl-[2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCSC1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C23H19NO4S/c25-22(16-9-10-20-21(14-16)27-15-26-20)24-11-12-29-23(24)17-5-4-8-19(13-17)28-18-6-2-1-3-7-18/h1-10,13-14,23H,11-12,15H2
InChIKeyZAFCTFHCCYVRNW-UHFFFAOYSA-N
MW405.48 g/mol
LogP5.10
Rot. Bonds4

About 1,3-benzodioxol-5-yl-[2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]methanone

1,3-benzodioxol-5-yl-[2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]methanone (PubChem CID 5114658) has the molecular formula C23H19NO4S and a molecular weight of 405.48 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]methanone
PubChem CID5114658
Molecular FormulaC23H19NO4S
Molecular Weight405.48 g/mol
Exact Mass405.10
IUPAC Name1,3-benzodioxol-5-yl-[2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCSC1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C23H19NO4S/c25-22(16-9-10-20-21(14-16)27-15-26-20)24-11-12-29-23(24)17-5-4-8-19(13-17)28-18-6-2-1-3-7-18/h1-10,13-14,23H,11-12,15H2
InChIKeyZAFCTFHCCYVRNW-UHFFFAOYSA-N
XLogP5.10
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.48
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzodioxol-5-yl-[(2S)-2-(3-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
CID 7396899
[(2R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]-naphthalen-2-ylmethanone
CID 1024438
[(2R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]-phenylmethanone
CID 815703
1,3-benzodioxol-5-yl-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]methanone
CID 1024177
2-phenoxy-1-[2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]ethanone
CID 4533874
[2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 4166347
[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-(3-methoxyphenyl)methanone
CID 1024182
1,3-benzodioxol-5-yl-[2-(furan-2-yl)-1,3-thiazolidin-3-yl]methanone
CID 5196917
(2R)-2-(3-phenoxyphenyl)-N-phenyl-1,3-thiazolidine-3-carboxamide
CID 1025278
[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(4-phenoxyphenyl)methanone
CID 122331396
2-(1,3-benzodioxol-5-yl)-N-phenyl-1,3-thiazolidine-3-carboxamide
CID 5114817
1,3-benzodioxol-5-yl-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone
CID 99903782

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]methanone (CID 5114658) is 1,3-benzodioxol-5-yl-[2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]methanone is O=C(c1ccc2c(c1)OCO2)N1CCSC1c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]methanone?
The InChIKey is ZAFCTFHCCYVRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO4S/c25-22(16-9-10-20-21(14-16)27-15-26-20)24-11-12-29-23(24)17-5-4-8-19(13-17)28-18-6-2-1-3-7-18/h1-10,13-14,23H,11-12,15H2.
What are the key properties of 1,3-benzodioxol-5-yl-[2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]methanone?
1,3-benzodioxol-5-yl-[2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]methanone has a molecular weight of 405.48 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]methanone is sourced from PubChem (CID 5114658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).