N-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-6-chloroquinoline-8-carboxamide

C23H16ClN3O5S — CID 55882805

IUPACN-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-6-chloroquinoline-8-carboxamide
SMILESO=C(NCCN1C(=O)SC(=Cc2ccc3c(c2)OCO3)C1=O)c1cc(Cl)cc2cccnc12
InChIInChI=1S/C23H16ClN3O5S/c24-15-10-14-2-1-5-25-20(14)16(11-15)21(28)26-6-7-27-22(29)19(33-23(27)30)9-13-3-4-17-18(8-13)32-12-31-17/h1-5,8-11H,6-7,12H2,(H,26,28)
InChIKeyJKYLPGSCYOEWHH-UHFFFAOYSA-N
MW481.92 g/mol
LogP4.08
Rot. Bonds5

About N-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-6-chloroquinoline-8-carboxamide

N-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-6-chloroquinoline-8-carboxamide (PubChem CID 55882805) has the molecular formula C23H16ClN3O5S and a molecular weight of 481.92 g/mol. Its IUPAC name is N-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-6-chloroquinoline-8-carboxamide.

Molecular Properties

Compound NameN-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-6-chloroquinoline-8-carboxamide
PubChem CID55882805
Molecular FormulaC23H16ClN3O5S
Molecular Weight481.92 g/mol
Exact Mass481.05
IUPAC NameN-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-6-chloroquinoline-8-carboxamide
SMILESO=C(NCCN1C(=O)SC(=Cc2ccc3c(c2)OCO3)C1=O)c1cc(Cl)cc2cccnc12
InChIInChI=1S/C23H16ClN3O5S/c24-15-10-14-2-1-5-25-20(14)16(11-15)21(28)26-6-7-27-22(29)19(33-23(27)30)9-13-3-4-17-18(8-13)32-12-31-17/h1-5,8-11H,6-7,12H2,(H,26,28)
InChIKeyJKYLPGSCYOEWHH-UHFFFAOYSA-N
XLogP4.08
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.92
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(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]-5-chloro-1H-indole-2-carboxamide
CID 38356860
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-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1H-indole-2-carboxamide
CID 38350367
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-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-phenyltriazole-4-carboxamide
CID 46686454
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-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-pyrrol-1-ylthiophene-2-carboxamide
CID 24658482
4-acetyl-N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 24537869

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-6-chloroquinoline-8-carboxamide?
The IUPAC name of N-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-6-chloroquinoline-8-carboxamide (CID 55882805) is N-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-6-chloroquinoline-8-carboxamide.
What is the SMILES notation for N-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-6-chloroquinoline-8-carboxamide?
The canonical SMILES for N-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-6-chloroquinoline-8-carboxamide is O=C(NCCN1C(=O)SC(=Cc2ccc3c(c2)OCO3)C1=O)c1cc(Cl)cc2cccnc12.
What is the InChIKey of N-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-6-chloroquinoline-8-carboxamide?
The InChIKey is JKYLPGSCYOEWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3O5S/c24-15-10-14-2-1-5-25-20(14)16(11-15)21(28)26-6-7-27-22(29)19(33-23(27)30)9-13-3-4-17-18(8-13)32-12-31-17/h1-5,8-11H,6-7,12H2,(H,26,28).
What are the key properties of N-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-6-chloroquinoline-8-carboxamide?
N-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-6-chloroquinoline-8-carboxamide has a molecular weight of 481.92 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-6-chloroquinoline-8-carboxamide is sourced from PubChem (CID 55882805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).