4-[[(3aS,6aR)-3-(3-chloro-2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid

C16H17ClN2O5S2 — CID 7720414

IUPAC4-[[(3aS,6aR)-3-(3-chloro-2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid
SMILESCc1c(Cl)cccc1N1/C(=N/C(=O)CCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C16H17ClN2O5S2/c1-9-10(17)3-2-4-11(9)19-12-7-26(23,24)8-13(12)25-16(19)18-14(20)5-6-15(21)22/h2-4,12-13H,5-8H2,1H3,(H,21,22)/b18-16-/t12-,13-/m0/s1
InChIKeyRBYJRFYESXUGLA-VHLXVWNNSA-N
MW416.91 g/mol
LogP2.11
Rot. Bonds4

About 4-[[(3aS,6aR)-3-(3-chloro-2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid

4-[[(3aS,6aR)-3-(3-chloro-2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid (PubChem CID 7720414) has the molecular formula C16H17ClN2O5S2 and a molecular weight of 416.91 g/mol. Its IUPAC name is 4-[[(3aS,6aR)-3-(3-chloro-2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3aS,6aR)-3-(3-chloro-2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid
PubChem CID7720414
Molecular FormulaC16H17ClN2O5S2
Molecular Weight416.91 g/mol
Exact Mass416.03
IUPAC Name4-[[(3aS,6aR)-3-(3-chloro-2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid
SMILESCc1c(Cl)cccc1N1/C(=N/C(=O)CCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C16H17ClN2O5S2/c1-9-10(17)3-2-4-11(9)19-12-7-26(23,24)8-13(12)25-16(19)18-14(20)5-6-15(21)22/h2-4,12-13H,5-8H2,1H3,(H,21,22)/b18-16-/t12-,13-/m0/s1
InChIKeyRBYJRFYESXUGLA-VHLXVWNNSA-N
XLogP2.11
TPSA104.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[(3aS,6aR)-3-(3-chloro-2-methylphenyl)-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-[(3aS,6aR)-3-(3-chloro-2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide
CID 7711292
4-[[(3aS,6aR)-3-(2,3-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid
CID 7247621
4-[[(3aS,6aR)-3-(2,6-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid
CID 40984374
N-[(3aR,6aR)-3-(3-chloro-2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide
CID 51566814
4-[[(3aS,6aR)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid
CID 40632007
4-[[(3aS,6aR)-3-(2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate
CID 7712206
4-[[(3aS,6aR)-3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid
CID 7710228
4-[[3-(3,4-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid
CID 3771728
N-[(3aS,6aS)-3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide
CID 39879597
N-[(3aR,6aR)-3-(2,3-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
CID 7658162
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-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide
CID 39878631

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aS,6aR)-3-(3-chloro-2-methylphenyl)-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-[[(3aS,6aR)-3-(3-chloro-2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid (CID 7720414) is 4-[[(3aS,6aR)-3-(3-chloro-2-methylphenyl)-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-[[(3aS,6aR)-3-(3-chloro-2-methylphenyl)-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-[[(3aS,6aR)-3-(3-chloro-2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid is Cc1c(Cl)cccc1N1/C(=N/C(=O)CCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of 4-[[(3aS,6aR)-3-(3-chloro-2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid?
The InChIKey is RBYJRFYESXUGLA-VHLXVWNNSA-N. The full InChI is InChI=1S/C16H17ClN2O5S2/c1-9-10(17)3-2-4-11(9)19-12-7-26(23,24)8-13(12)25-16(19)18-14(20)5-6-15(21)22/h2-4,12-13H,5-8H2,1H3,(H,21,22)/b18-16-/t12-,13-/m0/s1.
What are the key properties of 4-[[(3aS,6aR)-3-(3-chloro-2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid?
4-[[(3aS,6aR)-3-(3-chloro-2-methylphenyl)-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 416.91 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aS,6aR)-3-(3-chloro-2-methylphenyl)-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 7720414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).