5-[[(3aR,6aS)-3-(2,3-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate

C18H21N2O5S2- — CID 7639699

IUPAC5-[[(3aR,6aS)-3-(2,3-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate
SMILESCc1cccc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)c1C
InChIInChI=1S/C18H22N2O5S2/c1-11-5-3-6-13(12(11)2)20-14-9-27(24,25)10-15(14)26-18(20)19-16(21)7-4-8-17(22)23/h3,5-6,14-15H,4,7-10H2,1-2H3,(H,22,23)/p-1/b19-18-/t14-,15-/m1/s1
InChIKeyMYPFZSQTKVTAKZ-NOJWBWKLSA-M
MW409.51 g/mol
LogP0.83
Rot. Bonds5

About 5-[[(3aR,6aS)-3-(2,3-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate

5-[[(3aR,6aS)-3-(2,3-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate (PubChem CID 7639699) has the molecular formula C18H21N2O5S2- and a molecular weight of 409.51 g/mol. Its IUPAC name is 5-[[(3aR,6aS)-3-(2,3-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate.

Molecular Properties

Compound Name5-[[(3aR,6aS)-3-(2,3-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate
PubChem CID7639699
Molecular FormulaC18H21N2O5S2-
Molecular Weight409.51 g/mol
Exact Mass409.09
IUPAC Name5-[[(3aR,6aS)-3-(2,3-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate
SMILESCc1cccc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)c1C
InChIInChI=1S/C18H22N2O5S2/c1-11-5-3-6-13(12(11)2)20-14-9-27(24,25)10-15(14)26-18(20)19-16(21)7-4-8-17(22)23/h3,5-6,14-15H,4,7-10H2,1-2H3,(H,22,23)/p-1/b19-18-/t14-,15-/m1/s1
InChIKeyMYPFZSQTKVTAKZ-NOJWBWKLSA-M
XLogP0.83
TPSA106.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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
5-[[(3aS,6aS)-3-(2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate
CID 7711864
N-[(3aS,6aS)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide
CID 39739779
N-[(3aR,6aR)-3-(2,3-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
CID 7640009
tert-butyl N-[3-[[(3aR,6aS)-3-(2,3-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-3-oxopropyl]carbamate
CID 39879400
N-[(3aS,6aR)-3-(2,3-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide
CID 39739206
5-[[(3aS,6aS)-3-(4-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate
CID 11914033
N-[(3aR,6aS)-3-(2,3-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide
CID 39739114
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-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-(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

Frequently Asked Questions

What is the IUPAC name of 5-[[(3aR,6aS)-3-(2,3-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate?
The IUPAC name of 5-[[(3aR,6aS)-3-(2,3-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate (CID 7639699) is 5-[[(3aR,6aS)-3-(2,3-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate.
What is the SMILES notation for 5-[[(3aR,6aS)-3-(2,3-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate?
The canonical SMILES for 5-[[(3aR,6aS)-3-(2,3-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate is Cc1cccc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)c1C.
What is the InChIKey of 5-[[(3aR,6aS)-3-(2,3-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate?
The InChIKey is MYPFZSQTKVTAKZ-NOJWBWKLSA-M. The full InChI is InChI=1S/C18H22N2O5S2/c1-11-5-3-6-13(12(11)2)20-14-9-27(24,25)10-15(14)26-18(20)19-16(21)7-4-8-17(22)23/h3,5-6,14-15H,4,7-10H2,1-2H3,(H,22,23)/p-1/b19-18-/t14-,15-/m1/s1.
What are the key properties of 5-[[(3aR,6aS)-3-(2,3-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate?
5-[[(3aR,6aS)-3-(2,3-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate has a molecular weight of 409.51 g/mol, XLogP of 0.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3aR,6aS)-3-(2,3-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate is sourced from PubChem (CID 7639699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).