2-[2-[[(3aS,6aR)-5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid

C12H16N2O6S2 — CID 40768500

IUPAC2-[2-[[(3aS,6aR)-5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid
SMILESC=CCN1/C(=N/C(=O)COCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C12H16N2O6S2/c1-2-3-14-8-6-22(18,19)7-9(8)21-12(14)13-10(15)4-20-5-11(16)17/h2,8-9H,1,3-7H2,(H,16,17)/b13-12-/t8-,9-/m0/s1
InChIKeyYHTKHCSTMKGEFT-DNFGBECISA-N
MW348.40 g/mol
LogP-0.63
Rot. Bonds6

About 2-[2-[[(3aS,6aR)-5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid

2-[2-[[(3aS,6aR)-5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid (PubChem CID 40768500) has the molecular formula C12H16N2O6S2 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-[2-[[(3aS,6aR)-5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[(3aS,6aR)-5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid
PubChem CID40768500
Molecular FormulaC12H16N2O6S2
Molecular Weight348.40 g/mol
Exact Mass348.04
IUPAC Name2-[2-[[(3aS,6aR)-5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid
SMILESC=CCN1/C(=N/C(=O)COCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C12H16N2O6S2/c1-2-3-14-8-6-22(18,19)7-9(8)21-12(14)13-10(15)4-20-5-11(16)17/h2,8-9H,1,3-7H2,(H,16,17)/b13-12-/t8-,9-/m0/s1
InChIKeyYHTKHCSTMKGEFT-DNFGBECISA-N
XLogP-0.63
TPSA113.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[[(3aS,6aR)-5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid with MolForge

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Related Compounds

5-[[(3aR,6aR)-5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid
CID 7740849
N-[(3aS,6aS)-5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
CID 7722544
N-[(3aR,6aS)-5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylacetamide
CID 7553285
N-[(3aR,6aR)-5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide
CID 7583632
2-[2-[(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)amino]-2-oxoethoxy]acetic acid
CID 4900325
N-[(3aR,6aS)-5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide
CID 7633642
N-[(3aR,6aR)-5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide
CID 7633650
N-[(3aS,6aS)-5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide
CID 7598456
N-[(3aR,6aR)-5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2,2-dimethylpropanamide
CID 28951891
2-[2-[[3-[2-(4-methoxyphenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid
CID 43837701
2-[2-[[(3aR,6aS)-3-[2-(4-methoxyphenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid
CID 39734106
tert-butyl N-[3-[(5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)amino]-3-oxopropyl]carbamate
CID 43837874

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3aS,6aR)-5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[[(3aS,6aR)-5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid (CID 40768500) is 2-[2-[[(3aS,6aR)-5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[[(3aS,6aR)-5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[[(3aS,6aR)-5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid is C=CCN1/C(=N/C(=O)COCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of 2-[2-[[(3aS,6aR)-5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid?
The InChIKey is YHTKHCSTMKGEFT-DNFGBECISA-N. The full InChI is InChI=1S/C12H16N2O6S2/c1-2-3-14-8-6-22(18,19)7-9(8)21-12(14)13-10(15)4-20-5-11(16)17/h2,8-9H,1,3-7H2,(H,16,17)/b13-12-/t8-,9-/m0/s1.
What are the key properties of 2-[2-[[(3aS,6aR)-5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid?
2-[2-[[(3aS,6aR)-5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid has a molecular weight of 348.40 g/mol, XLogP of -0.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(3aS,6aR)-5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 40768500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).