6-chloro-N-[(1R,2S)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-4-oxochromene-2-carboxamide

C19H17ClN2O5S — CID 35569593

IUPAC6-chloro-N-[(1R,2S)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-4-oxochromene-2-carboxamide
SMILESO=C(N[C@@H]1CCCC[C@@H]1N1C(=O)CSC1=O)c1cc(=O)c2cc(Cl)ccc2o1
InChIInChI=1S/C19H17ClN2O5S/c20-10-5-6-15-11(7-10)14(23)8-16(27-15)18(25)21-12-3-1-2-4-13(12)22-17(24)9-28-19(22)26/h5-8,12-13H,1-4,9H2,(H,21,25)/t12-,13+/m1/s1
InChIKeyJGTMYBZPWUTASX-OLZOCXBDSA-N
MW420.87 g/mol
LogP3.18
Rot. Bonds3

About 6-chloro-N-[(1R,2S)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-4-oxochromene-2-carboxamide

6-chloro-N-[(1R,2S)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-4-oxochromene-2-carboxamide (PubChem CID 35569593) has the molecular formula C19H17ClN2O5S and a molecular weight of 420.87 g/mol. Its IUPAC name is 6-chloro-N-[(1R,2S)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-4-oxochromene-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(1R,2S)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-4-oxochromene-2-carboxamide
PubChem CID35569593
Molecular FormulaC19H17ClN2O5S
Molecular Weight420.87 g/mol
Exact Mass420.05
IUPAC Name6-chloro-N-[(1R,2S)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-4-oxochromene-2-carboxamide
SMILESO=C(N[C@@H]1CCCC[C@@H]1N1C(=O)CSC1=O)c1cc(=O)c2cc(Cl)ccc2o1
InChIInChI=1S/C19H17ClN2O5S/c20-10-5-6-15-11(7-10)14(23)8-16(27-15)18(25)21-12-3-1-2-4-13(12)22-17(24)9-28-19(22)26/h5-8,12-13H,1-4,9H2,(H,21,25)/t12-,13+/m1/s1
InChIKeyJGTMYBZPWUTASX-OLZOCXBDSA-N
XLogP3.18
TPSA96.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.87
LogP ≤ 53.18
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-[(1R,2S)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-4-methylbenzamide
CID 35569340
N-[(1R,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-2-oxochromene-3-carboxamide
CID 35569573
N-[(1S,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-2-oxochromene-3-carboxamide
CID 35569569
N-[(1S,2S)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-3,5-dimethoxybenzamide
CID 35569327
6-chloro-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-4-oxochromene-2-carboxamide
CID 9473761
6-chloro-N-(4-chlorophenyl)-4-oxochromene-2-carboxamide
CID 9068735
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
CID 8877221
5-chloro-N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-1-benzofuran-2-carboxamide
CID 155990029
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
CID 8877268
N-[(1R,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-4-(imidazol-1-ylmethyl)benzamide
CID 51896556
N-[(1S,2S)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-2-phenyltriazole-4-carboxamide
CID 51896523
5-chloro-N-cyclooctyl-1-benzofuran-2-carboxamide
CID 71662787

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(1R,2S)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-4-oxochromene-2-carboxamide?
The IUPAC name of 6-chloro-N-[(1R,2S)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-4-oxochromene-2-carboxamide (CID 35569593) is 6-chloro-N-[(1R,2S)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-4-oxochromene-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[(1R,2S)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-4-oxochromene-2-carboxamide?
The canonical SMILES for 6-chloro-N-[(1R,2S)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-4-oxochromene-2-carboxamide is O=C(N[C@@H]1CCCC[C@@H]1N1C(=O)CSC1=O)c1cc(=O)c2cc(Cl)ccc2o1.
What is the InChIKey of 6-chloro-N-[(1R,2S)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-4-oxochromene-2-carboxamide?
The InChIKey is JGTMYBZPWUTASX-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H17ClN2O5S/c20-10-5-6-15-11(7-10)14(23)8-16(27-15)18(25)21-12-3-1-2-4-13(12)22-17(24)9-28-19(22)26/h5-8,12-13H,1-4,9H2,(H,21,25)/t12-,13+/m1/s1.
What are the key properties of 6-chloro-N-[(1R,2S)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-4-oxochromene-2-carboxamide?
6-chloro-N-[(1R,2S)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-4-oxochromene-2-carboxamide has a molecular weight of 420.87 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(1R,2S)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 35569593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).