2-cyano-2-[3-ethyl-5-[[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid

C23H28N4O4S — CID 71207808

IUPAC2-cyano-2-[3-ethyl-5-[[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid
SMILESCCn1c(=C(C#N)C(=O)O)sc(=CNc2ccc(CCN3CCC(CO)CC3)cc2)c1=O
InChIInChI=1S/C23H28N4O4S/c1-2-27-21(29)20(32-22(27)19(13-24)23(30)31)14-25-18-5-3-16(4-6-18)7-10-26-11-8-17(15-28)9-12-26/h3-6,14,17,25,28H,2,7-12,15H2,1H3,(H,30,31)
InChIKeyCTGMZMFQSQRMGO-UHFFFAOYSA-N
MW456.57 g/mol
LogP0.79
Rot. Bonds8

About 2-cyano-2-[3-ethyl-5-[[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid

2-cyano-2-[3-ethyl-5-[[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid (PubChem CID 71207808) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is 2-cyano-2-[3-ethyl-5-[[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid.

Molecular Properties

Compound Name2-cyano-2-[3-ethyl-5-[[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid
PubChem CID71207808
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC Name2-cyano-2-[3-ethyl-5-[[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid
SMILESCCn1c(=C(C#N)C(=O)O)sc(=CNc2ccc(CCN3CCC(CO)CC3)cc2)c1=O
InChIInChI=1S/C23H28N4O4S/c1-2-27-21(29)20(32-22(27)19(13-24)23(30)31)14-25-18-5-3-16(4-6-18)7-10-26-11-8-17(15-28)9-12-26/h3-6,14,17,25,28H,2,7-12,15H2,1H3,(H,30,31)
InChIKeyCTGMZMFQSQRMGO-UHFFFAOYSA-N
XLogP0.79
TPSA118.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-cyano-2-[3-ethyl-5-[[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-[3-ethyl-5-[[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid?
The IUPAC name of 2-cyano-2-[3-ethyl-5-[[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid (CID 71207808) is 2-cyano-2-[3-ethyl-5-[[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid.
What is the SMILES notation for 2-cyano-2-[3-ethyl-5-[[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid?
The canonical SMILES for 2-cyano-2-[3-ethyl-5-[[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid is CCn1c(=C(C#N)C(=O)O)sc(=CNc2ccc(CCN3CCC(CO)CC3)cc2)c1=O.
What is the InChIKey of 2-cyano-2-[3-ethyl-5-[[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid?
The InChIKey is CTGMZMFQSQRMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-2-27-21(29)20(32-22(27)19(13-24)23(30)31)14-25-18-5-3-16(4-6-18)7-10-26-11-8-17(15-28)9-12-26/h3-6,14,17,25,28H,2,7-12,15H2,1H3,(H,30,31).
What are the key properties of 2-cyano-2-[3-ethyl-5-[[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid?
2-cyano-2-[3-ethyl-5-[[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid has a molecular weight of 456.57 g/mol, XLogP of 0.79, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-[3-ethyl-5-[[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid is sourced from PubChem (CID 71207808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).