N-[(5Z)-5-[3-(1,3-benzodioxol-5-yl)propylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide

C21H17ClN2O4S2 — CID 145160920

IUPACN-[(5Z)-5-[3-(1,3-benzodioxol-5-yl)propylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide
SMILESCc1ccc(C(=O)NN2C(=O)/C(=C/CCc3ccc4c(c3)OCO4)SC2=S)c(Cl)c1
InChIInChI=1S/C21H17ClN2O4S2/c1-12-5-7-14(15(22)9-12)19(25)23-24-20(26)18(30-21(24)29)4-2-3-13-6-8-16-17(10-13)28-11-27-16/h4-10H,2-3,11H2,1H3,(H,23,25)/b18-4-
InChIKeyGEQCECNWIMDYBZ-LMXLVEHLSA-N
MW460.96 g/mol
LogP4.40
Rot. Bonds5

About N-[(5Z)-5-[3-(1,3-benzodioxol-5-yl)propylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide

N-[(5Z)-5-[3-(1,3-benzodioxol-5-yl)propylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide (PubChem CID 145160920) has the molecular formula C21H17ClN2O4S2 and a molecular weight of 460.96 g/mol. Its IUPAC name is N-[(5Z)-5-[3-(1,3-benzodioxol-5-yl)propylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide.

Molecular Properties

Compound NameN-[(5Z)-5-[3-(1,3-benzodioxol-5-yl)propylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide
PubChem CID145160920
Molecular FormulaC21H17ClN2O4S2
Molecular Weight460.96 g/mol
Exact Mass460.03
IUPAC NameN-[(5Z)-5-[3-(1,3-benzodioxol-5-yl)propylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide
SMILESCc1ccc(C(=O)NN2C(=O)/C(=C/CCc3ccc4c(c3)OCO4)SC2=S)c(Cl)c1
InChIInChI=1S/C21H17ClN2O4S2/c1-12-5-7-14(15(22)9-12)19(25)23-24-20(26)18(30-21(24)29)4-2-3-13-6-8-16-17(10-13)28-11-27-16/h4-10H,2-3,11H2,1H3,(H,23,25)/b18-4-
InChIKeyGEQCECNWIMDYBZ-LMXLVEHLSA-N
XLogP4.40
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 54.40
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-[(5Z)-5-[3-(1,3-benzodioxol-5-yl)propylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide?
The IUPAC name of N-[(5Z)-5-[3-(1,3-benzodioxol-5-yl)propylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide (CID 145160920) is N-[(5Z)-5-[3-(1,3-benzodioxol-5-yl)propylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide.
What is the SMILES notation for N-[(5Z)-5-[3-(1,3-benzodioxol-5-yl)propylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide?
The canonical SMILES for N-[(5Z)-5-[3-(1,3-benzodioxol-5-yl)propylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide is Cc1ccc(C(=O)NN2C(=O)/C(=C/CCc3ccc4c(c3)OCO4)SC2=S)c(Cl)c1.
What is the InChIKey of N-[(5Z)-5-[3-(1,3-benzodioxol-5-yl)propylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide?
The InChIKey is GEQCECNWIMDYBZ-LMXLVEHLSA-N. The full InChI is InChI=1S/C21H17ClN2O4S2/c1-12-5-7-14(15(22)9-12)19(25)23-24-20(26)18(30-21(24)29)4-2-3-13-6-8-16-17(10-13)28-11-27-16/h4-10H,2-3,11H2,1H3,(H,23,25)/b18-4-.
What are the key properties of N-[(5Z)-5-[3-(1,3-benzodioxol-5-yl)propylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide?
N-[(5Z)-5-[3-(1,3-benzodioxol-5-yl)propylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide has a molecular weight of 460.96 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-5-[3-(1,3-benzodioxol-5-yl)propylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide is sourced from PubChem (CID 145160920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).