N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide

C17H18N2O5S — CID 108805106

IUPACN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
SMILESCC1(C)CC(=O)c2cc(C(=O)NCCN3C(=O)CSC3=O)ccc2O1
InChIInChI=1S/C17H18N2O5S/c1-17(2)8-12(20)11-7-10(3-4-13(11)24-17)15(22)18-5-6-19-14(21)9-25-16(19)23/h3-4,7H,5-6,8-9H2,1-2H3,(H,18,22)
InChIKeyQZMFVKUFRXYXTI-UHFFFAOYSA-N
MW362.41 g/mol
LogP1.86
Rot. Bonds4

About N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide

N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide (PubChem CID 108805106) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide.

Molecular Properties

Compound NameN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
PubChem CID108805106
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC NameN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
SMILESCC1(C)CC(=O)c2cc(C(=O)NCCN3C(=O)CSC3=O)ccc2O1
InChIInChI=1S/C17H18N2O5S/c1-17(2)8-12(20)11-7-10(3-4-13(11)24-17)15(22)18-5-6-19-14(21)9-25-16(19)23/h3-4,7H,5-6,8-9H2,1-2H3,(H,18,22)
InChIKeyQZMFVKUFRXYXTI-UHFFFAOYSA-N
XLogP1.86
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(diethylamino)ethyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793220
4-[[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]methyl]benzoic acid
CID 108793216
3-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-methylbenzamide
CID 79467461
3-[[4-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]benzoyl]amino]propanoic acid
CID 108805234
N-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108805242
N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108805120
3-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-methoxybenzamide
CID 60857890
6-(2-hydroxyacetyl)-2,2-dimethyl-3H-chromen-4-one
CID 163042609
N-(4-ethylphenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108805240
2-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-hydroxypropanoic acid
CID 108805124
N-(4-iodophenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793309
2-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-4-methylpentanoic acid
CID 108793168

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide?
The IUPAC name of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide (CID 108805106) is N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide.
What is the SMILES notation for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide?
The canonical SMILES for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide is CC1(C)CC(=O)c2cc(C(=O)NCCN3C(=O)CSC3=O)ccc2O1.
What is the InChIKey of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide?
The InChIKey is QZMFVKUFRXYXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-17(2)8-12(20)11-7-10(3-4-13(11)24-17)15(22)18-5-6-19-14(21)9-25-16(19)23/h3-4,7H,5-6,8-9H2,1-2H3,(H,18,22).
What are the key properties of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide?
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide has a molecular weight of 362.41 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide is sourced from PubChem (CID 108805106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).