methyl 2-chloro-5-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzoate

C19H11ClN2O4S2 — CID 118090609

IUPACmethyl 2-chloro-5-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzoate
SMILESCOC(=O)c1cc(-c2cncc3cc(/C=C4/SC(=S)NC4=O)oc23)ccc1Cl
InChIInChI=1S/C19H11ClN2O4S2/c1-25-18(24)12-5-9(2-3-14(12)20)13-8-21-7-10-4-11(26-16(10)13)6-15-17(23)22-19(27)28-15/h2-8H,1H3,(H,22,23,27)/b15-6+
InChIKeyYIAPRNHZKJBRDX-GIDUJCDVSA-N
MW430.89 g/mol
LogP4.42
Rot. Bonds3

About methyl 2-chloro-5-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzoate

methyl 2-chloro-5-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzoate (PubChem CID 118090609) has the molecular formula C19H11ClN2O4S2 and a molecular weight of 430.89 g/mol. Its IUPAC name is methyl 2-chloro-5-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzoate
PubChem CID118090609
Molecular FormulaC19H11ClN2O4S2
Molecular Weight430.89 g/mol
Exact Mass429.98
IUPAC Namemethyl 2-chloro-5-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzoate
SMILESCOC(=O)c1cc(-c2cncc3cc(/C=C4/SC(=S)NC4=O)oc23)ccc1Cl
InChIInChI=1S/C19H11ClN2O4S2/c1-25-18(24)12-5-9(2-3-14(12)20)13-8-21-7-10-4-11(26-16(10)13)6-15-17(23)22-19(27)28-15/h2-8H,1H3,(H,22,23,27)/b15-6+
InChIKeyYIAPRNHZKJBRDX-GIDUJCDVSA-N
XLogP4.42
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 54.42
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzoate?
The IUPAC name of methyl 2-chloro-5-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzoate (CID 118090609) is methyl 2-chloro-5-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzoate?
The canonical SMILES for methyl 2-chloro-5-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzoate is COC(=O)c1cc(-c2cncc3cc(/C=C4/SC(=S)NC4=O)oc23)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzoate?
The InChIKey is YIAPRNHZKJBRDX-GIDUJCDVSA-N. The full InChI is InChI=1S/C19H11ClN2O4S2/c1-25-18(24)12-5-9(2-3-14(12)20)13-8-21-7-10-4-11(26-16(10)13)6-15-17(23)22-19(27)28-15/h2-8H,1H3,(H,22,23,27)/b15-6+.
What are the key properties of methyl 2-chloro-5-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzoate?
methyl 2-chloro-5-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzoate has a molecular weight of 430.89 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzoate is sourced from PubChem (CID 118090609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).