methyl 2-[5-[[6-(3-chloro-4-propan-2-yloxyphenyl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate

C25H27ClN2O4S2 — CID 91598197

IUPACmethyl 2-[5-[[6-(3-chloro-4-propan-2-yloxyphenyl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)N1C(=O)C(=Cc2ccc(-c3ccc(OC(C)C)c(Cl)c3)nc2)SC1=S
InChIInChI=1S/C25H27ClN2O4S2/c1-14(2)10-20(24(30)31-5)28-23(29)22(34-25(28)33)11-16-6-8-19(27-13-16)17-7-9-21(18(26)12-17)32-15(3)4/h6-9,11-15,20H,10H2,1-5H3
InChIKeyNIEKEQNJSIZTCD-UHFFFAOYSA-N
MW519.09 g/mol
LogP5.98
Rot. Bonds8

About methyl 2-[5-[[6-(3-chloro-4-propan-2-yloxyphenyl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate

methyl 2-[5-[[6-(3-chloro-4-propan-2-yloxyphenyl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate (PubChem CID 91598197) has the molecular formula C25H27ClN2O4S2 and a molecular weight of 519.09 g/mol. Its IUPAC name is methyl 2-[5-[[6-(3-chloro-4-propan-2-yloxyphenyl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[5-[[6-(3-chloro-4-propan-2-yloxyphenyl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate
PubChem CID91598197
Molecular FormulaC25H27ClN2O4S2
Molecular Weight519.09 g/mol
Exact Mass518.11
IUPAC Namemethyl 2-[5-[[6-(3-chloro-4-propan-2-yloxyphenyl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)N1C(=O)C(=Cc2ccc(-c3ccc(OC(C)C)c(Cl)c3)nc2)SC1=S
InChIInChI=1S/C25H27ClN2O4S2/c1-14(2)10-20(24(30)31-5)28-23(29)22(34-25(28)33)11-16-6-8-19(27-13-16)17-7-9-21(18(26)12-17)32-15(3)4/h6-9,11-15,20H,10H2,1-5H3
InChIKeyNIEKEQNJSIZTCD-UHFFFAOYSA-N
XLogP5.98
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.09
LogP ≤ 55.98
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 2-[5-[[6-(3-chloro-4-propan-2-yloxyphenyl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[6-(3-chloro-4-propan-2-yloxyphenyl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate?
The IUPAC name of methyl 2-[5-[[6-(3-chloro-4-propan-2-yloxyphenyl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate (CID 91598197) is methyl 2-[5-[[6-(3-chloro-4-propan-2-yloxyphenyl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[5-[[6-(3-chloro-4-propan-2-yloxyphenyl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate?
The canonical SMILES for methyl 2-[5-[[6-(3-chloro-4-propan-2-yloxyphenyl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate is COC(=O)C(CC(C)C)N1C(=O)C(=Cc2ccc(-c3ccc(OC(C)C)c(Cl)c3)nc2)SC1=S.
What is the InChIKey of methyl 2-[5-[[6-(3-chloro-4-propan-2-yloxyphenyl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate?
The InChIKey is NIEKEQNJSIZTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O4S2/c1-14(2)10-20(24(30)31-5)28-23(29)22(34-25(28)33)11-16-6-8-19(27-13-16)17-7-9-21(18(26)12-17)32-15(3)4/h6-9,11-15,20H,10H2,1-5H3.
What are the key properties of methyl 2-[5-[[6-(3-chloro-4-propan-2-yloxyphenyl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate?
methyl 2-[5-[[6-(3-chloro-4-propan-2-yloxyphenyl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate has a molecular weight of 519.09 g/mol, XLogP of 5.98, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[6-(3-chloro-4-propan-2-yloxyphenyl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate is sourced from PubChem (CID 91598197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).