N-cyclopentyl-3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

C20H24N2O4S2 — CID 1389597

IUPACN-cyclopentyl-3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESCOc1ccc(/C=C2\SC(=S)N(CCC(=O)NC3CCCC3)C2=O)cc1OC
InChIInChI=1S/C20H24N2O4S2/c1-25-15-8-7-13(11-16(15)26-2)12-17-19(24)22(20(27)28-17)10-9-18(23)21-14-5-3-4-6-14/h7-8,11-12,14H,3-6,9-10H2,1-2H3,(H,21,23)/b17-12-
InChIKeyCVHUYBLDSNTTJW-ATVHPVEESA-N
MW420.56 g/mol
LogP3.35
Rot. Bonds7

About N-cyclopentyl-3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

N-cyclopentyl-3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (PubChem CID 1389597) has the molecular formula C20H24N2O4S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is N-cyclopentyl-3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

Compound NameN-cyclopentyl-3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
PubChem CID1389597
Molecular FormulaC20H24N2O4S2
Molecular Weight420.56 g/mol
Exact Mass420.12
IUPAC NameN-cyclopentyl-3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESCOc1ccc(/C=C2\SC(=S)N(CCC(=O)NC3CCCC3)C2=O)cc1OC
InChIInChI=1S/C20H24N2O4S2/c1-25-15-8-7-13(11-16(15)26-2)12-17-19(24)22(20(27)28-17)10-9-18(23)21-14-5-3-4-6-14/h7-8,11-12,14H,3-6,9-10H2,1-2H3,(H,21,23)/b17-12-
InChIKeyCVHUYBLDSNTTJW-ATVHPVEESA-N
XLogP3.35
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The IUPAC name of N-cyclopentyl-3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (CID 1389597) is N-cyclopentyl-3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.
What is the SMILES notation for N-cyclopentyl-3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The canonical SMILES for N-cyclopentyl-3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is COc1ccc(/C=C2\SC(=S)N(CCC(=O)NC3CCCC3)C2=O)cc1OC.
What is the InChIKey of N-cyclopentyl-3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The InChIKey is CVHUYBLDSNTTJW-ATVHPVEESA-N. The full InChI is InChI=1S/C20H24N2O4S2/c1-25-15-8-7-13(11-16(15)26-2)12-17-19(24)22(20(27)28-17)10-9-18(23)21-14-5-3-4-6-14/h7-8,11-12,14H,3-6,9-10H2,1-2H3,(H,21,23)/b17-12-.
What are the key properties of N-cyclopentyl-3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
N-cyclopentyl-3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 420.56 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 1389597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).