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

C20H17N3O5S2 — CID 2675654

IUPACN-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylsulfanylpyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)NCCN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C20H17N3O5S2/c1-29-18-13(3-2-6-22-18)17(24)21-7-8-23-19(25)16(30-20(23)26)10-12-4-5-14-15(9-12)28-11-27-14/h2-6,9-10H,7-8,11H2,1H3,(H,21,24)/b16-10-
InChIKeyNMROARRGAGFHNS-YBEGLDIGSA-N
MW443.51 g/mol
LogP3.00
Rot. Bonds6

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

N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylsulfanylpyridine-3-carboxamide (PubChem CID 2675654) has the molecular formula C20H17N3O5S2 and a molecular weight of 443.51 g/mol. Its IUPAC name is N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylsulfanylpyridine-3-carboxamide
PubChem CID2675654
Molecular FormulaC20H17N3O5S2
Molecular Weight443.51 g/mol
Exact Mass443.06
IUPAC NameN-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylsulfanylpyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)NCCN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C20H17N3O5S2/c1-29-18-13(3-2-6-22-18)17(24)21-7-8-23-19(25)16(30-20(23)26)10-12-4-5-14-15(9-12)28-11-27-14/h2-6,9-10H,7-8,11H2,1H3,(H,21,24)/b16-10-
InChIKeyNMROARRGAGFHNS-YBEGLDIGSA-N
XLogP3.00
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.00
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

N-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-6-chloroquinoline-8-carboxamide
CID 55882805
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,4-difluorobenzamide
CID 26211044
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(difluoromethoxy)benzamide
CID 17470616
N-[2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylsulfanylpyridine-3-carboxamide
CID 24536830
N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-2-methylbenzamide
CID 17484124
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-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,2-diphenylacetamide
CID 2675558
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-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-propan-2-ylsulfanylpyridine-3-carboxamide
CID 46488288
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
N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-methyl-1-phenylpyrazole-3-carboxamide
CID 55755655
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pentanamide
CID 8839891

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]-2-methylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylsulfanylpyridine-3-carboxamide (CID 2675654) is N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylsulfanylpyridine-3-carboxamide is CSc1ncccc1C(=O)NCCN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylsulfanylpyridine-3-carboxamide?
The InChIKey is NMROARRGAGFHNS-YBEGLDIGSA-N. The full InChI is InChI=1S/C20H17N3O5S2/c1-29-18-13(3-2-6-22-18)17(24)21-7-8-23-19(25)16(30-20(23)26)10-12-4-5-14-15(9-12)28-11-27-14/h2-6,9-10H,7-8,11H2,1H3,(H,21,24)/b16-10-.
What are the key properties of N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylsulfanylpyridine-3-carboxamide?
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylsulfanylpyridine-3-carboxamide has a molecular weight of 443.51 g/mol, XLogP of 3.00, 6 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]-2-methylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 2675654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).