methyl 2-[[(2S)-2-[(5-methoxy-1,3-thiazolidin-2-ylidene)amino]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylmethyl]-6-methylbenzoate

C19H24N4O4S2 — CID 139670041

IUPACmethyl 2-[[(2S)-2-[(5-methoxy-1,3-thiazolidin-2-ylidene)amino]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylmethyl]-6-methylbenzoate
SMILESCOC(=O)c1c(C)cccc1CSC[C@@H](/N=C1/NCC(OC)S1)c1nc(C)no1
InChIInChI=1S/C19H24N4O4S2/c1-11-6-5-7-13(16(11)18(24)26-4)9-28-10-14(17-21-12(2)23-27-17)22-19-20-8-15(25-3)29-19/h5-7,14-15H,8-10H2,1-4H3,(H,20,22)/t14-,15?/m1/s1
InChIKeyDLJBQMFJLBXNTK-GICMACPYSA-N
MW436.56 g/mol
LogP3.11
Rot. Bonds8

About methyl 2-[[(2S)-2-[(5-methoxy-1,3-thiazolidin-2-ylidene)amino]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylmethyl]-6-methylbenzoate

methyl 2-[[(2S)-2-[(5-methoxy-1,3-thiazolidin-2-ylidene)amino]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylmethyl]-6-methylbenzoate (PubChem CID 139670041) has the molecular formula C19H24N4O4S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[(5-methoxy-1,3-thiazolidin-2-ylidene)amino]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylmethyl]-6-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-[(5-methoxy-1,3-thiazolidin-2-ylidene)amino]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylmethyl]-6-methylbenzoate
PubChem CID139670041
Molecular FormulaC19H24N4O4S2
Molecular Weight436.56 g/mol
Exact Mass436.12
IUPAC Namemethyl 2-[[(2S)-2-[(5-methoxy-1,3-thiazolidin-2-ylidene)amino]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylmethyl]-6-methylbenzoate
SMILESCOC(=O)c1c(C)cccc1CSC[C@@H](/N=C1/NCC(OC)S1)c1nc(C)no1
InChIInChI=1S/C19H24N4O4S2/c1-11-6-5-7-13(16(11)18(24)26-4)9-28-10-14(17-21-12(2)23-27-17)22-19-20-8-15(25-3)29-19/h5-7,14-15H,8-10H2,1-4H3,(H,20,22)/t14-,15?/m1/s1
InChIKeyDLJBQMFJLBXNTK-GICMACPYSA-N
XLogP3.11
TPSA98.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 2-[[(2S)-2-[(5-methoxy-1,3-thiazolidin-2-ylidene)amino]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylmethyl]-6-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[(5-methoxy-1,3-thiazolidin-2-ylidene)amino]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylmethyl]-6-methylbenzoate?
The IUPAC name of methyl 2-[[(2S)-2-[(5-methoxy-1,3-thiazolidin-2-ylidene)amino]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylmethyl]-6-methylbenzoate (CID 139670041) is methyl 2-[[(2S)-2-[(5-methoxy-1,3-thiazolidin-2-ylidene)amino]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylmethyl]-6-methylbenzoate.
What is the SMILES notation for methyl 2-[[(2S)-2-[(5-methoxy-1,3-thiazolidin-2-ylidene)amino]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylmethyl]-6-methylbenzoate?
The canonical SMILES for methyl 2-[[(2S)-2-[(5-methoxy-1,3-thiazolidin-2-ylidene)amino]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylmethyl]-6-methylbenzoate is COC(=O)c1c(C)cccc1CSC[C@@H](/N=C1/NCC(OC)S1)c1nc(C)no1.
What is the InChIKey of methyl 2-[[(2S)-2-[(5-methoxy-1,3-thiazolidin-2-ylidene)amino]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylmethyl]-6-methylbenzoate?
The InChIKey is DLJBQMFJLBXNTK-GICMACPYSA-N. The full InChI is InChI=1S/C19H24N4O4S2/c1-11-6-5-7-13(16(11)18(24)26-4)9-28-10-14(17-21-12(2)23-27-17)22-19-20-8-15(25-3)29-19/h5-7,14-15H,8-10H2,1-4H3,(H,20,22)/t14-,15?/m1/s1.
What are the key properties of methyl 2-[[(2S)-2-[(5-methoxy-1,3-thiazolidin-2-ylidene)amino]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylmethyl]-6-methylbenzoate?
methyl 2-[[(2S)-2-[(5-methoxy-1,3-thiazolidin-2-ylidene)amino]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylmethyl]-6-methylbenzoate has a molecular weight of 436.56 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-[(5-methoxy-1,3-thiazolidin-2-ylidene)amino]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylmethyl]-6-methylbenzoate is sourced from PubChem (CID 139670041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).