5-chloro-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide

C20H16ClN3O4S — CID 17471498

IUPAC5-chloro-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESO=C(NCCN1C(=O)S/C(=C\c2cccnc2)C1=O)C1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C20H16ClN3O4S/c21-14-3-4-15-13(9-14)10-16(28-15)18(25)23-6-7-24-19(26)17(29-20(24)27)8-12-2-1-5-22-11-12/h1-5,8-9,11,16H,6-7,10H2,(H,23,25)/b17-8-
InChIKeyOQUXNLFPPWDPCK-IUXPMGMMSA-N
MW429.89 g/mol
LogP2.89
Rot. Bonds5

About 5-chloro-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide

5-chloro-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 17471498) has the molecular formula C20H16ClN3O4S and a molecular weight of 429.89 g/mol. Its IUPAC name is 5-chloro-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID17471498
Molecular FormulaC20H16ClN3O4S
Molecular Weight429.89 g/mol
Exact Mass429.06
IUPAC Name5-chloro-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESO=C(NCCN1C(=O)S/C(=C\c2cccnc2)C1=O)C1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C20H16ClN3O4S/c21-14-3-4-15-13(9-14)10-16(28-15)18(25)23-6-7-24-19(26)17(29-20(24)27)8-12-2-1-5-22-11-12/h1-5,8-9,11,16H,6-7,10H2,(H,23,25)/b17-8-
InChIKeyOQUXNLFPPWDPCK-IUXPMGMMSA-N
XLogP2.89
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.89
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-chloro-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]cyclobutanecarboxamide
CID 4779578
2-(2,4-dichlorophenoxy)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 16564418
1-benzyl-N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 71904661
4-(4-chloro-2-methylphenoxy)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]butanamide
CID 6533320
2-(4-chlorophenoxy)-N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methylpropanamide
CID 2457532
ethyl 2-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoacetate
CID 2402700
N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 55415393
N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 2122433
3-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid
CID 5138717
N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide
CID 2452713
(3R)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 25336280
N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 71954438

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of 5-chloro-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide (CID 17471498) is 5-chloro-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-chloro-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide is O=C(NCCN1C(=O)S/C(=C\c2cccnc2)C1=O)C1Cc2cc(Cl)ccc2O1.
What is the InChIKey of 5-chloro-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is OQUXNLFPPWDPCK-IUXPMGMMSA-N. The full InChI is InChI=1S/C20H16ClN3O4S/c21-14-3-4-15-13(9-14)10-16(28-15)18(25)23-6-7-24-19(26)17(29-20(24)27)8-12-2-1-5-22-11-12/h1-5,8-9,11,16H,6-7,10H2,(H,23,25)/b17-8-.
What are the key properties of 5-chloro-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
5-chloro-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 429.89 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 17471498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).