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

C20H26N2O5S2 — CID 4973906

IUPACN-[3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclohexanecarboxamide
SMILESCOc1ccc(N2/C(=N/C(=O)C3CCCCC3)SC3CS(=O)(=O)CC32)cc1OC
InChIInChI=1S/C20H26N2O5S2/c1-26-16-9-8-14(10-17(16)27-2)22-15-11-29(24,25)12-18(15)28-20(22)21-19(23)13-6-4-3-5-7-13/h8-10,13,15,18H,3-7,11-12H2,1-2H3/b21-20-
InChIKeyZZFYXUMJVVZPPL-MRCUWXFGSA-N
MW438.57 g/mol
LogP2.89
Rot. Bonds4

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

N-[3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclohexanecarboxamide (PubChem CID 4973906) has the molecular formula C20H26N2O5S2 and a molecular weight of 438.57 g/mol. Its IUPAC name is N-[3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclohexanecarboxamide
PubChem CID4973906
Molecular FormulaC20H26N2O5S2
Molecular Weight438.57 g/mol
Exact Mass438.13
IUPAC NameN-[3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclohexanecarboxamide
SMILESCOc1ccc(N2/C(=N/C(=O)C3CCCCC3)SC3CS(=O)(=O)CC32)cc1OC
InChIInChI=1S/C20H26N2O5S2/c1-26-16-9-8-14(10-17(16)27-2)22-15-11-29(24,25)12-18(15)28-20(22)21-19(23)13-6-4-3-5-7-13/h8-10,13,15,18H,3-7,11-12H2,1-2H3/b21-20-
InChIKeyZZFYXUMJVVZPPL-MRCUWXFGSA-N
XLogP2.89
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclohexanecarboxamide?
The IUPAC name of N-[3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclohexanecarboxamide (CID 4973906) is N-[3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclohexanecarboxamide.
What is the SMILES notation for N-[3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclohexanecarboxamide?
The canonical SMILES for N-[3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclohexanecarboxamide is COc1ccc(N2/C(=N/C(=O)C3CCCCC3)SC3CS(=O)(=O)CC32)cc1OC.
What is the InChIKey of N-[3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclohexanecarboxamide?
The InChIKey is ZZFYXUMJVVZPPL-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H26N2O5S2/c1-26-16-9-8-14(10-17(16)27-2)22-15-11-29(24,25)12-18(15)28-20(22)21-19(23)13-6-4-3-5-7-13/h8-10,13,15,18H,3-7,11-12H2,1-2H3/b21-20-.
What are the key properties of N-[3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclohexanecarboxamide?
N-[3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclohexanecarboxamide has a molecular weight of 438.57 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclohexanecarboxamide is sourced from PubChem (CID 4973906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).