N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-chloro-4,5-dimethoxybenzamide

C22H19ClN2O7S — CID 2675282

IUPACN-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-chloro-4,5-dimethoxybenzamide
SMILESCOc1cc(C(=O)NCCN2C(=O)S/C(=C\c3ccc4c(c3)OCO4)C2=O)cc(Cl)c1OC
InChIInChI=1S/C22H19ClN2O7S/c1-29-17-10-13(9-14(23)19(17)30-2)20(26)24-5-6-25-21(27)18(33-22(25)28)8-12-3-4-15-16(7-12)32-11-31-15/h3-4,7-10H,5-6,11H2,1-2H3,(H,24,26)/b18-8-
InChIKeyGHQNXVUIRVGBNB-LSCVHKIXSA-N
MW490.92 g/mol
LogP3.55
Rot. Bonds7

About N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-chloro-4,5-dimethoxybenzamide

N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-chloro-4,5-dimethoxybenzamide (PubChem CID 2675282) has the molecular formula C22H19ClN2O7S and a molecular weight of 490.92 g/mol. Its IUPAC name is N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-chloro-4,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-chloro-4,5-dimethoxybenzamide
PubChem CID2675282
Molecular FormulaC22H19ClN2O7S
Molecular Weight490.92 g/mol
Exact Mass490.06
IUPAC NameN-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-chloro-4,5-dimethoxybenzamide
SMILESCOc1cc(C(=O)NCCN2C(=O)S/C(=C\c3ccc4c(c3)OCO4)C2=O)cc(Cl)c1OC
InChIInChI=1S/C22H19ClN2O7S/c1-29-17-10-13(9-14(23)19(17)30-2)20(26)24-5-6-25-21(27)18(33-22(25)28)8-12-3-4-15-16(7-12)32-11-31-15/h3-4,7-10H,5-6,11H2,1-2H3,(H,24,26)/b18-8-
InChIKeyGHQNXVUIRVGBNB-LSCVHKIXSA-N
XLogP3.55
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.92
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-ethoxy-5-methoxy-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 27513882
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 26210942
5-(1,3-benzodioxol-5-ylmethylidene)-3-[(5-chloro-2,4-dimethoxyanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 4684949
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,4,5-trimethylfuran-3-carboxamide
CID 38352248
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylbutanamide
CID 42936595
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,4,6-trimethylphenoxy)acetamide
CID 2675316
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylsulfanylpyridine-3-carboxamide
CID 2675654
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pentanamide
CID 8839891
6-chloro-N-[2-[(5E)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]pyridine-3-carboxamide
CID 92968404
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methylphenoxy)acetamide
CID 2635867
(2R)-N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-chlorophenoxy)propanamide
CID 2675673
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,4-difluorobenzamide
CID 26211044

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-chloro-4,5-dimethoxybenzamide?
The IUPAC name of N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-chloro-4,5-dimethoxybenzamide (CID 2675282) is N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-chloro-4,5-dimethoxybenzamide.
What is the SMILES notation for N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-chloro-4,5-dimethoxybenzamide?
The canonical SMILES for N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-chloro-4,5-dimethoxybenzamide is COc1cc(C(=O)NCCN2C(=O)S/C(=C\c3ccc4c(c3)OCO4)C2=O)cc(Cl)c1OC.
What is the InChIKey of N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-chloro-4,5-dimethoxybenzamide?
The InChIKey is GHQNXVUIRVGBNB-LSCVHKIXSA-N. The full InChI is InChI=1S/C22H19ClN2O7S/c1-29-17-10-13(9-14(23)19(17)30-2)20(26)24-5-6-25-21(27)18(33-22(25)28)8-12-3-4-15-16(7-12)32-11-31-15/h3-4,7-10H,5-6,11H2,1-2H3,(H,24,26)/b18-8-.
What are the key properties of N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-chloro-4,5-dimethoxybenzamide?
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-chloro-4,5-dimethoxybenzamide has a molecular weight of 490.92 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-chloro-4,5-dimethoxybenzamide is sourced from PubChem (CID 2675282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).