(2Z)-2-cyano-N-cyclohexyl-2-[(5E)-4-oxo-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetamide

C20H21N3O2S2 — CID 2098818

IUPAC(2Z)-2-cyano-N-cyclohexyl-2-[(5E)-4-oxo-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetamide
SMILESC=CCn1c(=O)/c(=C\c2cccs2)s/c1=C(/C#N)C(=O)NC1CCCCC1
InChIInChI=1S/C20H21N3O2S2/c1-2-10-23-19(25)17(12-15-9-6-11-26-15)27-20(23)16(13-21)18(24)22-14-7-4-3-5-8-14/h2,6,9,11-12,14H,1,3-5,7-8,10H2,(H,22,24)/b17-12+,20-16-
InChIKeyCZEBERWEZADDKV-ZOUWJBNWSA-N
MW399.54 g/mol
LogP2.11
Rot. Bonds5

About (2Z)-2-cyano-N-cyclohexyl-2-[(5E)-4-oxo-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetamide

(2Z)-2-cyano-N-cyclohexyl-2-[(5E)-4-oxo-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 2098818) has the molecular formula C20H21N3O2S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is (2Z)-2-cyano-N-cyclohexyl-2-[(5E)-4-oxo-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

Compound Name(2Z)-2-cyano-N-cyclohexyl-2-[(5E)-4-oxo-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetamide
PubChem CID2098818
Molecular FormulaC20H21N3O2S2
Molecular Weight399.54 g/mol
Exact Mass399.11
IUPAC Name(2Z)-2-cyano-N-cyclohexyl-2-[(5E)-4-oxo-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetamide
SMILESC=CCn1c(=O)/c(=C\c2cccs2)s/c1=C(/C#N)C(=O)NC1CCCCC1
InChIInChI=1S/C20H21N3O2S2/c1-2-10-23-19(25)17(12-15-9-6-11-26-15)27-20(23)16(13-21)18(24)22-14-7-4-3-5-8-14/h2,6,9,11-12,14H,1,3-5,7-8,10H2,(H,22,24)/b17-12+,20-16-
InChIKeyCZEBERWEZADDKV-ZOUWJBNWSA-N
XLogP2.11
TPSA74.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-cyano-N-cyclohexyl-2-[(5E)-4-oxo-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetamide?
The IUPAC name of (2Z)-2-cyano-N-cyclohexyl-2-[(5E)-4-oxo-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetamide (CID 2098818) is (2Z)-2-cyano-N-cyclohexyl-2-[(5E)-4-oxo-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetamide.
What is the SMILES notation for (2Z)-2-cyano-N-cyclohexyl-2-[(5E)-4-oxo-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetamide?
The canonical SMILES for (2Z)-2-cyano-N-cyclohexyl-2-[(5E)-4-oxo-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetamide is C=CCn1c(=O)/c(=C\c2cccs2)s/c1=C(/C#N)C(=O)NC1CCCCC1.
What is the InChIKey of (2Z)-2-cyano-N-cyclohexyl-2-[(5E)-4-oxo-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetamide?
The InChIKey is CZEBERWEZADDKV-ZOUWJBNWSA-N. The full InChI is InChI=1S/C20H21N3O2S2/c1-2-10-23-19(25)17(12-15-9-6-11-26-15)27-20(23)16(13-21)18(24)22-14-7-4-3-5-8-14/h2,6,9,11-12,14H,1,3-5,7-8,10H2,(H,22,24)/b17-12+,20-16-.
What are the key properties of (2Z)-2-cyano-N-cyclohexyl-2-[(5E)-4-oxo-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetamide?
(2Z)-2-cyano-N-cyclohexyl-2-[(5E)-4-oxo-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 399.54 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-cyano-N-cyclohexyl-2-[(5E)-4-oxo-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 2098818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).