N-[3-(5-chloro-2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide

C20H25ClN2O3S2 — CID 43837749

IUPACN-[3-(5-chloro-2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide
SMILESCc1ccc(Cl)cc1N1/C(=N/C(=O)CCC2CCCC2)SC2CS(=O)(=O)CC21
InChIInChI=1S/C20H25ClN2O3S2/c1-13-6-8-15(21)10-16(13)23-17-11-28(25,26)12-18(17)27-20(23)22-19(24)9-7-14-4-2-3-5-14/h6,8,10,14,17-18H,2-5,7,9,11-12H2,1H3/b22-20-
InChIKeyXZTQJYVRRVGKEY-XDOYNYLZSA-N
MW441.02 g/mol
LogP4.22
Rot. Bonds4

About N-[3-(5-chloro-2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide

N-[3-(5-chloro-2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide (PubChem CID 43837749) has the molecular formula C20H25ClN2O3S2 and a molecular weight of 441.02 g/mol. Its IUPAC name is N-[3-(5-chloro-2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide.

Molecular Properties

Compound NameN-[3-(5-chloro-2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide
PubChem CID43837749
Molecular FormulaC20H25ClN2O3S2
Molecular Weight441.02 g/mol
Exact Mass440.10
IUPAC NameN-[3-(5-chloro-2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide
SMILESCc1ccc(Cl)cc1N1/C(=N/C(=O)CCC2CCCC2)SC2CS(=O)(=O)CC21
InChIInChI=1S/C20H25ClN2O3S2/c1-13-6-8-15(21)10-16(13)23-17-11-28(25,26)12-18(17)27-20(23)22-19(24)9-7-14-4-2-3-5-14/h6,8,10,14,17-18H,2-5,7,9,11-12H2,1H3/b22-20-
InChIKeyXZTQJYVRRVGKEY-XDOYNYLZSA-N
XLogP4.22
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.02
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[3-(5-chloro-2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide with MolForge

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Related Compounds

N-[(3aR,6aS)-3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide
CID 39740408
N-[(3aR,6aR)-3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide
CID 39740402
N-[(3aR,6aR)-3-(4-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide
CID 39882829
N-[3-(3-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide
CID 43837611
N-[(3aS,6aS)-3-(3-fluoro-4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide
CID 39879983
N-[(3aS,6aS)-3-(5-chloro-2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide
CID 39878765
N-[(3aS,6aR)-3-(5-chloro-2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide
CID 39878766
3-cyclopentyl-N-[3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
CID 43837882
N-[(3aS,6aS)-3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide
CID 39737401
N-[(3aS,6aS)-3-(5-chloro-2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
CID 39736717
N-[3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide
CID 43838372
N-[(3aR,6aS)-3-(4-chloro-3-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide
CID 39882439

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-chloro-2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide?
The IUPAC name of N-[3-(5-chloro-2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide (CID 43837749) is N-[3-(5-chloro-2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide.
What is the SMILES notation for N-[3-(5-chloro-2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide?
The canonical SMILES for N-[3-(5-chloro-2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide is Cc1ccc(Cl)cc1N1/C(=N/C(=O)CCC2CCCC2)SC2CS(=O)(=O)CC21.
What is the InChIKey of N-[3-(5-chloro-2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide?
The InChIKey is XZTQJYVRRVGKEY-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H25ClN2O3S2/c1-13-6-8-15(21)10-16(13)23-17-11-28(25,26)12-18(17)27-20(23)22-19(24)9-7-14-4-2-3-5-14/h6,8,10,14,17-18H,2-5,7,9,11-12H2,1H3/b22-20-.
What are the key properties of N-[3-(5-chloro-2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide?
N-[3-(5-chloro-2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide has a molecular weight of 441.02 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-chloro-2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide is sourced from PubChem (CID 43837749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).