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

C18H22N2O6S2 — CID 4903536

IUPACN-[3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]oxolane-2-carboxamide
SMILESCOc1ccc(N2/C(=N/C(=O)C3CCCO3)SC3CS(=O)(=O)CC32)cc1OC
InChIInChI=1S/C18H22N2O6S2/c1-24-13-6-5-11(8-15(13)25-2)20-12-9-28(22,23)10-16(12)27-18(20)19-17(21)14-4-3-7-26-14/h5-6,8,12,14,16H,3-4,7,9-10H2,1-2H3/b19-18-
InChIKeyKOEDPPDEGUEJKK-HNENSFHCSA-N
MW426.52 g/mol
LogP1.48
Rot. Bonds4

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

N-[3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]oxolane-2-carboxamide (PubChem CID 4903536) has the molecular formula C18H22N2O6S2 and a molecular weight of 426.52 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]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]oxolane-2-carboxamide
PubChem CID4903536
Molecular FormulaC18H22N2O6S2
Molecular Weight426.52 g/mol
Exact Mass426.09
IUPAC NameN-[3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]oxolane-2-carboxamide
SMILESCOc1ccc(N2/C(=N/C(=O)C3CCCO3)SC3CS(=O)(=O)CC32)cc1OC
InChIInChI=1S/C18H22N2O6S2/c1-24-13-6-5-11(8-15(13)25-2)20-12-9-28(22,23)10-16(12)27-18(20)19-17(21)14-4-3-7-26-14/h5-6,8,12,14,16H,3-4,7,9-10H2,1-2H3/b19-18-
InChIKeyKOEDPPDEGUEJKK-HNENSFHCSA-N
XLogP1.48
TPSA94.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[(3aS,6aR)-3-(3-chloro-4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]oxolane-2-carboxamide
CID 41091666
(2S)-N-[(3aR,6aR)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]oxolane-2-carboxamide
CID 7583796
N-[3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]oxolane-2-carboxamide
CID 4905732
(2S)-N-[(3aS,6aS)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]oxolane-2-carboxamide
CID 41091602
(2S)-N-[(3aR,6aS)-3-(5-chloro-2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]oxolane-2-carboxamide
CID 41075548
(2R)-N-[(3aS,6aS)-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]oxolane-2-carboxamide
CID 42272422
(2S)-N-[(3aS,6aS)-3-(3,4-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]oxolane-2-carboxamide
CID 41091927
(2S)-N-[(3aR,6aR)-3-(4-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]oxolane-2-carboxamide
CID 51551876
(2S)-N-[(3aR,6aS)-3-(4-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]oxolane-2-carboxamide
CID 7623049
N-[3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]oxolane-2-carboxamide
CID 4906218
(2S)-N-[(3aS,6aR)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]oxolane-2-carboxamide
CID 7552355
(2R)-N-[(3aS,6aR)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]oxolane-2-carboxamide
CID 98655043

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]oxolane-2-carboxamide?
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]oxolane-2-carboxamide (CID 4903536) is N-[3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]oxolane-2-carboxamide.
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]oxolane-2-carboxamide?
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]oxolane-2-carboxamide is COc1ccc(N2/C(=N/C(=O)C3CCCO3)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]oxolane-2-carboxamide?
The InChIKey is KOEDPPDEGUEJKK-HNENSFHCSA-N. The full InChI is InChI=1S/C18H22N2O6S2/c1-24-13-6-5-11(8-15(13)25-2)20-12-9-28(22,23)10-16(12)27-18(20)19-17(21)14-4-3-7-26-14/h5-6,8,12,14,16H,3-4,7,9-10H2,1-2H3/b19-18-.
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]oxolane-2-carboxamide?
N-[3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]oxolane-2-carboxamide has a molecular weight of 426.52 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 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]oxolane-2-carboxamide is sourced from PubChem (CID 4903536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).