methyl 4-[(Z)-[(2Z)-2-[1,3-benzothiazol-2-yl(cyano)methylidene]-3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

C27H24N4O4S2 — CID 2465701

IUPACmethyl 4-[(Z)-[(2Z)-2-[1,3-benzothiazol-2-yl(cyano)methylidene]-3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=c2\s/c(=C(/C#N)c3nc4ccccc4s3)n(CCN3CCOCC3)c2=O)cc1
InChIInChI=1S/C27H24N4O4S2/c1-34-27(33)19-8-6-18(7-9-19)16-23-25(32)31(11-10-30-12-14-35-15-13-30)26(37-23)20(17-28)24-29-21-4-2-3-5-22(21)36-24/h2-9,16H,10-15H2,1H3/b23-16-,26-20-
InChIKeyKWCXJVQXHLTOPR-SAKKEUGESA-N
MW532.65 g/mol
LogP2.19
Rot. Bonds6

About methyl 4-[(Z)-[(2Z)-2-[1,3-benzothiazol-2-yl(cyano)methylidene]-3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

methyl 4-[(Z)-[(2Z)-2-[1,3-benzothiazol-2-yl(cyano)methylidene]-3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 2465701) has the molecular formula C27H24N4O4S2 and a molecular weight of 532.65 g/mol. Its IUPAC name is methyl 4-[(Z)-[(2Z)-2-[1,3-benzothiazol-2-yl(cyano)methylidene]-3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-[(2Z)-2-[1,3-benzothiazol-2-yl(cyano)methylidene]-3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
PubChem CID2465701
Molecular FormulaC27H24N4O4S2
Molecular Weight532.65 g/mol
Exact Mass532.12
IUPAC Namemethyl 4-[(Z)-[(2Z)-2-[1,3-benzothiazol-2-yl(cyano)methylidene]-3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=c2\s/c(=C(/C#N)c3nc4ccccc4s3)n(CCN3CCOCC3)c2=O)cc1
InChIInChI=1S/C27H24N4O4S2/c1-34-27(33)19-8-6-18(7-9-19)16-23-25(32)31(11-10-30-12-14-35-15-13-30)26(37-23)20(17-28)24-29-21-4-2-3-5-22(21)36-24/h2-9,16H,10-15H2,1H3/b23-16-,26-20-
InChIKeyKWCXJVQXHLTOPR-SAKKEUGESA-N
XLogP2.19
TPSA97.45 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.65
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[(Z)-[(2Z)-2-[1,3-benzothiazol-2-yl(cyano)methylidene]-3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-[(2Z)-2-[1,3-benzothiazol-2-yl(cyano)methylidene]-3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(Z)-[(2Z)-2-[1,3-benzothiazol-2-yl(cyano)methylidene]-3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 2465701) is methyl 4-[(Z)-[(2Z)-2-[1,3-benzothiazol-2-yl(cyano)methylidene]-3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-[(2Z)-2-[1,3-benzothiazol-2-yl(cyano)methylidene]-3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-[(2Z)-2-[1,3-benzothiazol-2-yl(cyano)methylidene]-3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is COC(=O)c1ccc(/C=c2\s/c(=C(/C#N)c3nc4ccccc4s3)n(CCN3CCOCC3)c2=O)cc1.
What is the InChIKey of methyl 4-[(Z)-[(2Z)-2-[1,3-benzothiazol-2-yl(cyano)methylidene]-3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The InChIKey is KWCXJVQXHLTOPR-SAKKEUGESA-N. The full InChI is InChI=1S/C27H24N4O4S2/c1-34-27(33)19-8-6-18(7-9-19)16-23-25(32)31(11-10-30-12-14-35-15-13-30)26(37-23)20(17-28)24-29-21-4-2-3-5-22(21)36-24/h2-9,16H,10-15H2,1H3/b23-16-,26-20-.
What are the key properties of methyl 4-[(Z)-[(2Z)-2-[1,3-benzothiazol-2-yl(cyano)methylidene]-3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
methyl 4-[(Z)-[(2Z)-2-[1,3-benzothiazol-2-yl(cyano)methylidene]-3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 532.65 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-[(2Z)-2-[1,3-benzothiazol-2-yl(cyano)methylidene]-3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 2465701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).