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

C20H26N2O4S2 — CID 4906419

IUPACN-[3-(4-butylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]oxolane-2-carboxamide
SMILESCCCCc1ccc(N2/C(=N/C(=O)C3CCCO3)SC3CS(=O)(=O)CC32)cc1
InChIInChI=1S/C20H26N2O4S2/c1-2-3-5-14-7-9-15(10-8-14)22-16-12-28(24,25)13-18(16)27-20(22)21-19(23)17-6-4-11-26-17/h7-10,16-18H,2-6,11-13H2,1H3/b21-20-
InChIKeyCWTJIFQNPVKFBE-MRCUWXFGSA-N
MW422.57 g/mol
LogP2.81
Rot. Bonds5

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

N-[3-(4-butylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]oxolane-2-carboxamide (PubChem CID 4906419) has the molecular formula C20H26N2O4S2 and a molecular weight of 422.57 g/mol. Its IUPAC name is N-[3-(4-butylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-butylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]oxolane-2-carboxamide
PubChem CID4906419
Molecular FormulaC20H26N2O4S2
Molecular Weight422.57 g/mol
Exact Mass422.13
IUPAC NameN-[3-(4-butylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]oxolane-2-carboxamide
SMILESCCCCc1ccc(N2/C(=N/C(=O)C3CCCO3)SC3CS(=O)(=O)CC32)cc1
InChIInChI=1S/C20H26N2O4S2/c1-2-3-5-14-7-9-15(10-8-14)22-16-12-28(24,25)13-18(16)27-20(22)21-19(23)17-6-4-11-26-17/h7-10,16-18H,2-6,11-13H2,1H3/b21-20-
InChIKeyCWTJIFQNPVKFBE-MRCUWXFGSA-N
XLogP2.81
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(2S)-N-[(3aR,6aR)-3-(3-butoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]oxolane-2-carboxamide
CID 41062955
(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
4-[[(3aR,6aS)-3-(4-butylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid
CID 42498181
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
(2R)-N-[(3aS,6aS)-3-(3-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]oxolane-2-carboxamide
CID 98655259
(2R)-N-[(3aR,6aS)-3-(3-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]oxolane-2-carboxamide
CID 124771278
(2S)-N-[(3aS,6aS)-3-(3-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]oxolane-2-carboxamide
CID 7621188

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-butylphenyl)-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-(4-butylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]oxolane-2-carboxamide (CID 4906419) is N-[3-(4-butylphenyl)-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-(4-butylphenyl)-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-(4-butylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]oxolane-2-carboxamide is CCCCc1ccc(N2/C(=N/C(=O)C3CCCO3)SC3CS(=O)(=O)CC32)cc1.
What is the InChIKey of N-[3-(4-butylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]oxolane-2-carboxamide?
The InChIKey is CWTJIFQNPVKFBE-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H26N2O4S2/c1-2-3-5-14-7-9-15(10-8-14)22-16-12-28(24,25)13-18(16)27-20(22)21-19(23)17-6-4-11-26-17/h7-10,16-18H,2-6,11-13H2,1H3/b21-20-.
What are the key properties of N-[3-(4-butylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]oxolane-2-carboxamide?
N-[3-(4-butylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]oxolane-2-carboxamide has a molecular weight of 422.57 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-butylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]oxolane-2-carboxamide is sourced from PubChem (CID 4906419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).