(2Z)-2-[(5E)-3-(4-methoxyphenyl)-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile

C23H22N4O3S2 — CID 2086991

IUPAC(2Z)-2-[(5E)-3-(4-methoxyphenyl)-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile
SMILESCOc1ccc(-n2c(=O)/c(=C\c3cccs3)s/c2=C(/C#N)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C23H22N4O3S2/c1-25-9-11-26(12-10-25)21(28)19(15-24)23-27(16-5-7-17(30-2)8-6-16)22(29)20(32-23)14-18-4-3-13-31-18/h3-8,13-14H,9-12H2,1-2H3/b20-14+,23-19-
InChIKeyCNRZNTIEGRHJGU-PLZCPHGYSA-N
MW466.59 g/mol
LogP1.25
Rot. Bonds4

About (2Z)-2-[(5E)-3-(4-methoxyphenyl)-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile

(2Z)-2-[(5E)-3-(4-methoxyphenyl)-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile (PubChem CID 2086991) has the molecular formula C23H22N4O3S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is (2Z)-2-[(5E)-3-(4-methoxyphenyl)-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name(2Z)-2-[(5E)-3-(4-methoxyphenyl)-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile
PubChem CID2086991
Molecular FormulaC23H22N4O3S2
Molecular Weight466.59 g/mol
Exact Mass466.11
IUPAC Name(2Z)-2-[(5E)-3-(4-methoxyphenyl)-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile
SMILESCOc1ccc(-n2c(=O)/c(=C\c3cccs3)s/c2=C(/C#N)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C23H22N4O3S2/c1-25-9-11-26(12-10-25)21(28)19(15-24)23-27(16-5-7-17(30-2)8-6-16)22(29)20(32-23)14-18-4-3-13-31-18/h3-8,13-14H,9-12H2,1-2H3/b20-14+,23-19-
InChIKeyCNRZNTIEGRHJGU-PLZCPHGYSA-N
XLogP1.25
TPSA78.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(5E)-3-(4-methoxyphenyl)-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile?
The IUPAC name of (2Z)-2-[(5E)-3-(4-methoxyphenyl)-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile (CID 2086991) is (2Z)-2-[(5E)-3-(4-methoxyphenyl)-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile.
What is the SMILES notation for (2Z)-2-[(5E)-3-(4-methoxyphenyl)-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile?
The canonical SMILES for (2Z)-2-[(5E)-3-(4-methoxyphenyl)-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile is COc1ccc(-n2c(=O)/c(=C\c3cccs3)s/c2=C(/C#N)C(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of (2Z)-2-[(5E)-3-(4-methoxyphenyl)-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile?
The InChIKey is CNRZNTIEGRHJGU-PLZCPHGYSA-N. The full InChI is InChI=1S/C23H22N4O3S2/c1-25-9-11-26(12-10-25)21(28)19(15-24)23-27(16-5-7-17(30-2)8-6-16)22(29)20(32-23)14-18-4-3-13-31-18/h3-8,13-14H,9-12H2,1-2H3/b20-14+,23-19-.
What are the key properties of (2Z)-2-[(5E)-3-(4-methoxyphenyl)-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile?
(2Z)-2-[(5E)-3-(4-methoxyphenyl)-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile has a molecular weight of 466.59 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(5E)-3-(4-methoxyphenyl)-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile is sourced from PubChem (CID 2086991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).