3-(5-methyl-1,3-thiazol-4-yl)-6-(phenylmethoxymethoxy)-2-thiophen-2-ylinden-1-one

C25H19NO3S2 — CID 170703242

IUPAC3-(5-methyl-1,3-thiazol-4-yl)-6-(phenylmethoxymethoxy)-2-thiophen-2-ylinden-1-one
SMILESCc1scnc1C1=C(c2cccs2)C(=O)c2cc(OCOCc3ccccc3)ccc21
InChIInChI=1S/C25H19NO3S2/c1-16-24(26-14-31-16)22-19-10-9-18(29-15-28-13-17-6-3-2-4-7-17)12-20(19)25(27)23(22)21-8-5-11-30-21/h2-12,14H,13,15H2,1H3
InChIKeyAJVCESJTOHBKSH-UHFFFAOYSA-N
MW445.57 g/mol
LogP6.22
Rot. Bonds7

About 3-(5-methyl-1,3-thiazol-4-yl)-6-(phenylmethoxymethoxy)-2-thiophen-2-ylinden-1-one

3-(5-methyl-1,3-thiazol-4-yl)-6-(phenylmethoxymethoxy)-2-thiophen-2-ylinden-1-one (PubChem CID 170703242) has the molecular formula C25H19NO3S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 3-(5-methyl-1,3-thiazol-4-yl)-6-(phenylmethoxymethoxy)-2-thiophen-2-ylinden-1-one.

Molecular Properties

Compound Name3-(5-methyl-1,3-thiazol-4-yl)-6-(phenylmethoxymethoxy)-2-thiophen-2-ylinden-1-one
PubChem CID170703242
Molecular FormulaC25H19NO3S2
Molecular Weight445.57 g/mol
Exact Mass445.08
IUPAC Name3-(5-methyl-1,3-thiazol-4-yl)-6-(phenylmethoxymethoxy)-2-thiophen-2-ylinden-1-one
SMILESCc1scnc1C1=C(c2cccs2)C(=O)c2cc(OCOCc3ccccc3)ccc21
InChIInChI=1S/C25H19NO3S2/c1-16-24(26-14-31-16)22-19-10-9-18(29-15-28-13-17-6-3-2-4-7-17)12-20(19)25(27)23(22)21-8-5-11-30-21/h2-12,14H,13,15H2,1H3
InChIKeyAJVCESJTOHBKSH-UHFFFAOYSA-N
XLogP6.22
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.57
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1,3-thiazol-4-yl)-6-(phenylmethoxymethoxy)-2-thiophen-2-ylinden-1-one?
The IUPAC name of 3-(5-methyl-1,3-thiazol-4-yl)-6-(phenylmethoxymethoxy)-2-thiophen-2-ylinden-1-one (CID 170703242) is 3-(5-methyl-1,3-thiazol-4-yl)-6-(phenylmethoxymethoxy)-2-thiophen-2-ylinden-1-one.
What is the SMILES notation for 3-(5-methyl-1,3-thiazol-4-yl)-6-(phenylmethoxymethoxy)-2-thiophen-2-ylinden-1-one?
The canonical SMILES for 3-(5-methyl-1,3-thiazol-4-yl)-6-(phenylmethoxymethoxy)-2-thiophen-2-ylinden-1-one is Cc1scnc1C1=C(c2cccs2)C(=O)c2cc(OCOCc3ccccc3)ccc21.
What is the InChIKey of 3-(5-methyl-1,3-thiazol-4-yl)-6-(phenylmethoxymethoxy)-2-thiophen-2-ylinden-1-one?
The InChIKey is AJVCESJTOHBKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO3S2/c1-16-24(26-14-31-16)22-19-10-9-18(29-15-28-13-17-6-3-2-4-7-17)12-20(19)25(27)23(22)21-8-5-11-30-21/h2-12,14H,13,15H2,1H3.
What are the key properties of 3-(5-methyl-1,3-thiazol-4-yl)-6-(phenylmethoxymethoxy)-2-thiophen-2-ylinden-1-one?
3-(5-methyl-1,3-thiazol-4-yl)-6-(phenylmethoxymethoxy)-2-thiophen-2-ylinden-1-one has a molecular weight of 445.57 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1,3-thiazol-4-yl)-6-(phenylmethoxymethoxy)-2-thiophen-2-ylinden-1-one is sourced from PubChem (CID 170703242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).