5-[[(3aS,6aS)-3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid

C18H22N2O7S2 — CID 41029083

IUPAC5-[[(3aS,6aS)-3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid
SMILESCOc1ccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC
InChIInChI=1S/C18H22N2O7S2/c1-26-13-7-6-11(8-14(13)27-2)20-12-9-29(24,25)10-15(12)28-18(20)19-16(21)4-3-5-17(22)23/h6-8,12,15H,3-5,9-10H2,1-2H3,(H,22,23)/b19-18-/t12-,15+/m0/s1
InChIKeyQKSFSFXEPGTZJU-ZSGLKTKSSA-N
MW442.52 g/mol
LogP1.56
Rot. Bonds7

About 5-[[(3aS,6aS)-3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid

5-[[(3aS,6aS)-3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid (PubChem CID 41029083) has the molecular formula C18H22N2O7S2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 5-[[(3aS,6aS)-3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(3aS,6aS)-3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid
PubChem CID41029083
Molecular FormulaC18H22N2O7S2
Molecular Weight442.52 g/mol
Exact Mass442.09
IUPAC Name5-[[(3aS,6aS)-3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid
SMILESCOc1ccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC
InChIInChI=1S/C18H22N2O7S2/c1-26-13-7-6-11(8-14(13)27-2)20-12-9-29(24,25)10-15(12)28-18(20)19-16(21)4-3-5-17(22)23/h6-8,12,15H,3-5,9-10H2,1-2H3,(H,22,23)/b19-18-/t12-,15+/m0/s1
InChIKeyQKSFSFXEPGTZJU-ZSGLKTKSSA-N
XLogP1.56
TPSA122.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[[(3aS,6aR)-3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid
CID 27308150
5-[[(3aR,6aS)-3-(2-methoxy-5-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid
CID 41004526
N-[(3aR,6aR)-3-(3-chloro-4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide
CID 39741014
5-[[(3aR,6aS)-3-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid
CID 40979433
5-[[(3aS,6aR)-3-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid
CID 40979430
5-[[(3aR,6aR)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid
CID 11911309
5-[[3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid
CID 3803959
5-[[(3aR,6aR)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid
CID 7655097
4-[[(3aS,6aR)-3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid
CID 28951680
5-[[(3aR,6aS)-3-(3-butoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid
CID 41063995
4-[[3-(5-chloro-2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid
CID 4910391
N-[(3aR,6aS)-3-(3-chloro-4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide
CID 39741033

Frequently Asked Questions

What is the IUPAC name of 5-[[(3aS,6aS)-3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[(3aS,6aS)-3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid (CID 41029083) is 5-[[(3aS,6aS)-3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(3aS,6aS)-3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(3aS,6aS)-3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid is COc1ccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC.
What is the InChIKey of 5-[[(3aS,6aS)-3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid?
The InChIKey is QKSFSFXEPGTZJU-ZSGLKTKSSA-N. The full InChI is InChI=1S/C18H22N2O7S2/c1-26-13-7-6-11(8-14(13)27-2)20-12-9-29(24,25)10-15(12)28-18(20)19-16(21)4-3-5-17(22)23/h6-8,12,15H,3-5,9-10H2,1-2H3,(H,22,23)/b19-18-/t12-,15+/m0/s1.
What are the key properties of 5-[[(3aS,6aS)-3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid?
5-[[(3aS,6aS)-3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid has a molecular weight of 442.52 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3aS,6aS)-3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid is sourced from PubChem (CID 41029083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).