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

C13H12ClN3O3S — CID 2434777

IUPAC2-chloro-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]acetamide
SMILESO=C(CCl)NCCN1C(=O)S/C(=C\c2cccnc2)C1=O
InChIInChI=1S/C13H12ClN3O3S/c14-7-11(18)16-4-5-17-12(19)10(21-13(17)20)6-9-2-1-3-15-8-9/h1-3,6,8H,4-5,7H2,(H,16,18)/b10-6-
InChIKeyIKNRTONYGCGHRA-POHAHGRESA-N
MW325.78 g/mol
LogP1.47
Rot. Bonds5

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

2-chloro-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]acetamide (PubChem CID 2434777) has the molecular formula C13H12ClN3O3S and a molecular weight of 325.78 g/mol. Its IUPAC name is 2-chloro-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]acetamide
PubChem CID2434777
Molecular FormulaC13H12ClN3O3S
Molecular Weight325.78 g/mol
Exact Mass325.03
IUPAC Name2-chloro-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]acetamide
SMILESO=C(CCl)NCCN1C(=O)S/C(=C\c2cccnc2)C1=O
InChIInChI=1S/C13H12ClN3O3S/c14-7-11(18)16-4-5-17-12(19)10(21-13(17)20)6-9-2-1-3-15-8-9/h1-3,6,8H,4-5,7H2,(H,16,18)/b10-6-
InChIKeyIKNRTONYGCGHRA-POHAHGRESA-N
XLogP1.47
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.78
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]acetamide?
The IUPAC name of 2-chloro-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]acetamide (CID 2434777) is 2-chloro-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]acetamide.
What is the SMILES notation for 2-chloro-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]acetamide?
The canonical SMILES for 2-chloro-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]acetamide is O=C(CCl)NCCN1C(=O)S/C(=C\c2cccnc2)C1=O.
What is the InChIKey of 2-chloro-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]acetamide?
The InChIKey is IKNRTONYGCGHRA-POHAHGRESA-N. The full InChI is InChI=1S/C13H12ClN3O3S/c14-7-11(18)16-4-5-17-12(19)10(21-13(17)20)6-9-2-1-3-15-8-9/h1-3,6,8H,4-5,7H2,(H,16,18)/b10-6-.
What are the key properties of 2-chloro-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]acetamide?
2-chloro-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]acetamide has a molecular weight of 325.78 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]acetamide is sourced from PubChem (CID 2434777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).