N-[(3aR,6aS)-3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide

C19H25ClN2O5S2 — CID 39738996

IUPACN-[(3aR,6aS)-3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide
SMILESCCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)c(OC)cc1OC
InChIInChI=1S/C19H25ClN2O5S2/c1-5-11(6-2)18(23)21-19-22(14-9-29(24,25)10-17(14)28-19)13-7-12(20)15(26-3)8-16(13)27-4/h7-8,11,14,17H,5-6,9-10H2,1-4H3/b21-19-/t14-,17-/m1/s1
InChIKeyYHKOGWNDECFRDZ-PTKDIBRRSA-N
MW461.01 g/mol
LogP3.39
Rot. Bonds6

About N-[(3aR,6aS)-3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide

N-[(3aR,6aS)-3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide (PubChem CID 39738996) has the molecular formula C19H25ClN2O5S2 and a molecular weight of 461.01 g/mol. Its IUPAC name is N-[(3aR,6aS)-3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[(3aR,6aS)-3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide
PubChem CID39738996
Molecular FormulaC19H25ClN2O5S2
Molecular Weight461.01 g/mol
Exact Mass460.09
IUPAC NameN-[(3aR,6aS)-3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide
SMILESCCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)c(OC)cc1OC
InChIInChI=1S/C19H25ClN2O5S2/c1-5-11(6-2)18(23)21-19-22(14-9-29(24,25)10-17(14)28-19)13-7-12(20)15(26-3)8-16(13)27-4/h7-8,11,14,17H,5-6,9-10H2,1-4H3/b21-19-/t14-,17-/m1/s1
InChIKeyYHKOGWNDECFRDZ-PTKDIBRRSA-N
XLogP3.39
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.01
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(3aS,6aR)-3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methoxyacetamide
CID 41073731
N-[(3aR,6aR)-3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide
CID 40962726
N-[3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide
CID 43838209
N-[(3aR,6aR)-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide
CID 7657620
N-[(3aR,6aR)-3-(2,4-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide
CID 39879237
2-[2-[[(3aR,6aS)-3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid
CID 39738906
N-[(3aS,6aR)-3-(2,5-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide
CID 39882578
N-[(3aR,6aR)-3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylacetamide
CID 39738841
N-[(3aS,6aS)-3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide
CID 39738918
N-[(3aS,6aR)-3-(2,6-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide
CID 39878850
N-[(3aS,6aS)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide
CID 39879458
N-[(3aR,6aR)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide
CID 39879461

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6aS)-3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide?
The IUPAC name of N-[(3aR,6aS)-3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide (CID 39738996) is N-[(3aR,6aS)-3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide.
What is the SMILES notation for N-[(3aR,6aS)-3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide?
The canonical SMILES for N-[(3aR,6aS)-3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide is CCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)c(OC)cc1OC.
What is the InChIKey of N-[(3aR,6aS)-3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide?
The InChIKey is YHKOGWNDECFRDZ-PTKDIBRRSA-N. The full InChI is InChI=1S/C19H25ClN2O5S2/c1-5-11(6-2)18(23)21-19-22(14-9-29(24,25)10-17(14)28-19)13-7-12(20)15(26-3)8-16(13)27-4/h7-8,11,14,17H,5-6,9-10H2,1-4H3/b21-19-/t14-,17-/m1/s1.
What are the key properties of N-[(3aR,6aS)-3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide?
N-[(3aR,6aS)-3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide has a molecular weight of 461.01 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,6aS)-3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide is sourced from PubChem (CID 39738996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).