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

C16H17ClN2O6S2 — CID 4910391

IUPAC4-[[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
SMILESCOc1ccc(Cl)cc1N1/C(=N/C(=O)CCC(=O)O)SC2CS(=O)(=O)CC21
InChIInChI=1S/C16H17ClN2O6S2/c1-25-12-3-2-9(17)6-10(12)19-11-7-27(23,24)8-13(11)26-16(19)18-14(20)4-5-15(21)22/h2-3,6,11,13H,4-5,7-8H2,1H3,(H,21,22)/b18-16-
InChIKeyALXRTPJFCGKWDS-VLGSPTGOSA-N
MW432.91 g/mol
LogP1.81
Rot. Bonds5

About 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

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 (PubChem CID 4910391) has the molecular formula C16H17ClN2O6S2 and a molecular weight of 432.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID4910391
Molecular FormulaC16H17ClN2O6S2
Molecular Weight432.91 g/mol
Exact Mass432.02
IUPAC Name4-[[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
SMILESCOc1ccc(Cl)cc1N1/C(=N/C(=O)CCC(=O)O)SC2CS(=O)(=O)CC21
InChIInChI=1S/C16H17ClN2O6S2/c1-25-12-3-2-9(17)6-10(12)19-11-7-27(23,24)8-13(11)26-16(19)18-14(20)4-5-15(21)22/h2-3,6,11,13H,4-5,7-8H2,1H3,(H,21,22)/b18-16-
InChIKeyALXRTPJFCGKWDS-VLGSPTGOSA-N
XLogP1.81
TPSA113.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-[(3aR,6aS)-3-(5-chloro-2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide
CID 39878971
N-[(3aS,6aR)-3-(5-chloro-2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide
CID 28951908
N-[(3aR,6aS)-3-(5-chloro-2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
CID 39737971
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-(4-chloro-2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
CID 7655081
N-[(3aR,6aS)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide
CID 39878871
4-[[(3aR,6aS)-3-(2-methoxy-5-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate
CID 7711948
N-[(3aR,6aR)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide
CID 39736987
N-[(3aR,6aS)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide
CID 39737034
4-[[(3aR,6aR)-3-(3,5-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid
CID 41003345
N-[(3aR,6aS)-3-(2,5-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide
CID 39740977
N-[(3aS,6aS)-3-(2,5-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide
CID 39740975

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(Cl)cc1N1/C(=N/C(=O)CCC(=O)O)SC2CS(=O)(=O)CC21.
What is the InChIKey of 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?
The InChIKey is ALXRTPJFCGKWDS-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H17ClN2O6S2/c1-25-12-3-2-9(17)6-10(12)19-11-7-27(23,24)8-13(11)26-16(19)18-14(20)4-5-15(21)22/h2-3,6,11,13H,4-5,7-8H2,1H3,(H,21,22)/b18-16-.
What are the key properties of 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?
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 has a molecular weight of 432.91 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4910391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).