(2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-3-ethyl-5-[[3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide

C24H28F2N6O4S — CID 58796468

IUPAC(2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-3-ethyl-5-[[3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
SMILESCCn1c(=O)/c(=C\Nc2cccc(OCC(=O)N3CCN(C)CC3)c2)s/c1=C(/C#N)C(=O)NCC(F)F
InChIInChI=1S/C24H28F2N6O4S/c1-3-32-23(35)19(37-24(32)18(12-27)22(34)29-14-20(25)26)13-28-16-5-4-6-17(11-16)36-15-21(33)31-9-7-30(2)8-10-31/h4-6,11,13,20,28H,3,7-10,14-15H2,1-2H3,(H,29,34)/b19-13+,24-18-
InChIKeyPHQVNFXKTWINOC-WRMZVYNLSA-N
MW534.59 g/mol
LogP-0.01
Rot. Bonds9

About (2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-3-ethyl-5-[[3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide

(2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-3-ethyl-5-[[3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 58796468) has the molecular formula C24H28F2N6O4S and a molecular weight of 534.59 g/mol. Its IUPAC name is (2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-3-ethyl-5-[[3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

Compound Name(2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-3-ethyl-5-[[3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
PubChem CID58796468
Molecular FormulaC24H28F2N6O4S
Molecular Weight534.59 g/mol
Exact Mass534.19
IUPAC Name(2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-3-ethyl-5-[[3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
SMILESCCn1c(=O)/c(=C\Nc2cccc(OCC(=O)N3CCN(C)CC3)c2)s/c1=C(/C#N)C(=O)NCC(F)F
InChIInChI=1S/C24H28F2N6O4S/c1-3-32-23(35)19(37-24(32)18(12-27)22(34)29-14-20(25)26)13-28-16-5-4-6-17(11-16)36-15-21(33)31-9-7-30(2)8-10-31/h4-6,11,13,20,28H,3,7-10,14-15H2,1-2H3,(H,29,34)/b19-13+,24-18-
InChIKeyPHQVNFXKTWINOC-WRMZVYNLSA-N
XLogP-0.01
TPSA119.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-3-ethyl-5-[[3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-3-ethyl-5-[[3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
The IUPAC name of (2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-3-ethyl-5-[[3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (CID 58796468) is (2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-3-ethyl-5-[[3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.
What is the SMILES notation for (2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-3-ethyl-5-[[3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
The canonical SMILES for (2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-3-ethyl-5-[[3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is CCn1c(=O)/c(=C\Nc2cccc(OCC(=O)N3CCN(C)CC3)c2)s/c1=C(/C#N)C(=O)NCC(F)F.
What is the InChIKey of (2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-3-ethyl-5-[[3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
The InChIKey is PHQVNFXKTWINOC-WRMZVYNLSA-N. The full InChI is InChI=1S/C24H28F2N6O4S/c1-3-32-23(35)19(37-24(32)18(12-27)22(34)29-14-20(25)26)13-28-16-5-4-6-17(11-16)36-15-21(33)31-9-7-30(2)8-10-31/h4-6,11,13,20,28H,3,7-10,14-15H2,1-2H3,(H,29,34)/b19-13+,24-18-.
What are the key properties of (2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-3-ethyl-5-[[3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
(2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-3-ethyl-5-[[3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 534.59 g/mol, XLogP of -0.01, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-3-ethyl-5-[[3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 58796468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).