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

C16H19ClN2O3S2 — CID 51566814

IUPACN-[(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
SMILESCc1c(Cl)cccc1N1/C(=N/C(=O)C(C)C)S[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H19ClN2O3S2/c1-9(2)15(20)18-16-19(12-6-4-5-11(17)10(12)3)13-7-24(21,22)8-14(13)23-16/h4-6,9,13-14H,7-8H2,1-3H3/b18-16-/t13-,14+/m1/s1
InChIKeyFTQDIJABYFONSF-OFXSGMSSSA-N
MW386.93 g/mol
LogP2.91
Rot. Bonds2

About 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

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 (PubChem CID 51566814) has the molecular formula C16H19ClN2O3S2 and a molecular weight of 386.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID51566814
Molecular FormulaC16H19ClN2O3S2
Molecular Weight386.93 g/mol
Exact Mass386.05
IUPAC NameN-[(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
SMILESCc1c(Cl)cccc1N1/C(=N/C(=O)C(C)C)S[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H19ClN2O3S2/c1-9(2)15(20)18-16-19(12-6-4-5-11(17)10(12)3)13-7-24(21,22)8-14(13)23-16/h4-6,9,13-14H,7-8H2,1-3H3/b18-16-/t13-,14+/m1/s1
InChIKeyFTQDIJABYFONSF-OFXSGMSSSA-N
XLogP2.91
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.93
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3aS,6aR)-3-(2,6-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide
CID 7655137
N-[(3aR,6aS)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide
CID 39879640
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-(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
N-[3-(2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylbutanamide
CID 43837542
N-[(3aR,6aR)-3-(3,4-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide
CID 7655127
N-[(3aR,6aR)-3-(2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
CID 7711437
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
N-[(3aR,6aS)-3-(2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide
CID 39878619
N-[(3aR,6aR)-3-(2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide
CID 39878620
N-[(3aR,6aR)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide
CID 39739806
N-[3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide
CID 4899334

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(Cl)cccc1N1/C(=N/C(=O)C(C)C)S[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 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?
The InChIKey is FTQDIJABYFONSF-OFXSGMSSSA-N. The full InChI is InChI=1S/C16H19ClN2O3S2/c1-9(2)15(20)18-16-19(12-6-4-5-11(17)10(12)3)13-7-24(21,22)8-14(13)23-16/h4-6,9,13-14H,7-8H2,1-3H3/b18-16-/t13-,14+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 386.93 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 51566814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).