[2-methoxy-4-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate

C23H21NO5S2 — CID 2892271

IUPAC[2-methoxy-4-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate
SMILESCOc1cc(C=C2SC(=S)N(CC3CCCO3)C2=O)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C23H21NO5S2/c1-27-19-12-15(9-10-18(19)29-22(26)16-6-3-2-4-7-16)13-20-21(25)24(23(30)31-20)14-17-8-5-11-28-17/h2-4,6-7,9-10,12-13,17H,5,8,11,14H2,1H3
InChIKeyJVTUADAEZJLDPG-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.29
Rot. Bonds6

About [2-methoxy-4-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate

[2-methoxy-4-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate (PubChem CID 2892271) has the molecular formula C23H21NO5S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is [2-methoxy-4-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-methoxy-4-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate
PubChem CID2892271
Molecular FormulaC23H21NO5S2
Molecular Weight455.56 g/mol
Exact Mass455.09
IUPAC Name[2-methoxy-4-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate
SMILESCOc1cc(C=C2SC(=S)N(CC3CCCO3)C2=O)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C23H21NO5S2/c1-27-19-12-15(9-10-18(19)29-22(26)16-6-3-2-4-7-16)13-20-21(25)24(23(30)31-20)14-17-8-5-11-28-17/h2-4,6-7,9-10,12-13,17H,5,8,11,14H2,1H3
InChIKeyJVTUADAEZJLDPG-UHFFFAOYSA-N
XLogP4.29
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-methoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126097062
2-[(5E)-5-[(4-benzoyloxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 18773913
(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2132000
N-(2,6-dimethylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126274735
N-(2-ethylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126277127
(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126088794
(5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126084921
[4-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzoate
CID 44615120
N-(3-chloro-4-methylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126271904
[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 18773037
[4-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 2908608
2-[5-bromo-2-methoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126086845

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate?
The IUPAC name of [2-methoxy-4-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate (CID 2892271) is [2-methoxy-4-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [2-methoxy-4-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate?
The canonical SMILES for [2-methoxy-4-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate is COc1cc(C=C2SC(=S)N(CC3CCCO3)C2=O)ccc1OC(=O)c1ccccc1.
What is the InChIKey of [2-methoxy-4-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate?
The InChIKey is JVTUADAEZJLDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5S2/c1-27-19-12-15(9-10-18(19)29-22(26)16-6-3-2-4-7-16)13-20-21(25)24(23(30)31-20)14-17-8-5-11-28-17/h2-4,6-7,9-10,12-13,17H,5,8,11,14H2,1H3.
What are the key properties of [2-methoxy-4-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate?
[2-methoxy-4-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate has a molecular weight of 455.56 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 2892271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).