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

C22H24N2O5S2 — CID 41057641

IUPACN-[(3aS,6aR)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2CCc2ccccc2)c1
InChIInChI=1S/C22H24N2O5S2/c1-28-17-10-16(11-18(12-17)29-2)21(25)23-22-24(9-8-15-6-4-3-5-7-15)19-13-31(26,27)14-20(19)30-22/h3-7,10-12,19-20H,8-9,13-14H2,1-2H3/b23-22-/t19-,20-/m0/s1
InChIKeyLSUAWZZJGAILAM-VMDIXPSDSA-N
MW460.58 g/mol
LogP2.66
Rot. Bonds6

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

N-[(3aS,6aR)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3,5-dimethoxybenzamide (PubChem CID 41057641) has the molecular formula C22H24N2O5S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is N-[(3aS,6aR)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(3aS,6aR)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3,5-dimethoxybenzamide
PubChem CID41057641
Molecular FormulaC22H24N2O5S2
Molecular Weight460.58 g/mol
Exact Mass460.11
IUPAC NameN-[(3aS,6aR)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2CCc2ccccc2)c1
InChIInChI=1S/C22H24N2O5S2/c1-28-17-10-16(11-18(12-17)29-2)21(25)23-22-24(9-8-15-6-4-3-5-7-15)19-13-31(26,27)14-20(19)30-22/h3-7,10-12,19-20H,8-9,13-14H2,1-2H3/b23-22-/t19-,20-/m0/s1
InChIKeyLSUAWZZJGAILAM-VMDIXPSDSA-N
XLogP2.66
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 52.66
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-[(3aR,6aS)-3-[2-(4-methoxyphenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide
CID 39736416
N-[(3aS,6aR)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
CID 7581489
N-[(3aR,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2,2-dimethylpropanamide
CID 39734097
(2R)-N-[(3aS,6aS)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxypropanamide
CID 26849715
N-[(3aS,6aR)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide
CID 7633797
4-[[(3aS,6aS)-3-[2-(4-methoxyphenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid
CID 40785861
N-[(3aR,6aS)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide
CID 7167545
N-[(3aR,6aS)-3-[2-(4-methoxyphenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide
CID 27308139
2-[2-[[3-[2-(4-methoxyphenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid
CID 43837701
2-[2-[[(3aR,6aS)-3-[2-(4-methoxyphenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid
CID 39734106
N-[(3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide
CID 7552003
N-[(3aS,6aS)-3-[2-(4-methoxyphenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide
CID 7686890

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6aR)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3,5-dimethoxybenzamide?
The IUPAC name of N-[(3aS,6aR)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3,5-dimethoxybenzamide (CID 41057641) is N-[(3aS,6aR)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[(3aS,6aR)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[(3aS,6aR)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2CCc2ccccc2)c1.
What is the InChIKey of N-[(3aS,6aR)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3,5-dimethoxybenzamide?
The InChIKey is LSUAWZZJGAILAM-VMDIXPSDSA-N. The full InChI is InChI=1S/C22H24N2O5S2/c1-28-17-10-16(11-18(12-17)29-2)21(25)23-22-24(9-8-15-6-4-3-5-7-15)19-13-31(26,27)14-20(19)30-22/h3-7,10-12,19-20H,8-9,13-14H2,1-2H3/b23-22-/t19-,20-/m0/s1.
What are the key properties of N-[(3aS,6aR)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3,5-dimethoxybenzamide?
N-[(3aS,6aR)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3,5-dimethoxybenzamide has a molecular weight of 460.58 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,6aR)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3,5-dimethoxybenzamide is sourced from PubChem (CID 41057641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).