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

C15H17ClN2O4S2 — CID 7655081

IUPACN-[(3aR,6aR)-3-(4-chloro-2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
SMILESCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1OC
InChIInChI=1S/C15H17ClN2O4S2/c1-3-14(19)17-15-18(10-5-4-9(16)6-12(10)22-2)11-7-24(20,21)8-13(11)23-15/h4-6,11,13H,3,7-8H2,1-2H3/b17-15-/t11-,13+/m1/s1
InChIKeyDDDMKQGWCBEXFO-BVTOWSSGSA-N
MW388.90 g/mol
LogP2.36
Rot. Bonds3

About 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

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 (PubChem CID 7655081) has the molecular formula C15H17ClN2O4S2 and a molecular weight of 388.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(3aR,6aR)-3-(4-chloro-2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
PubChem CID7655081
Molecular FormulaC15H17ClN2O4S2
Molecular Weight388.90 g/mol
Exact Mass388.03
IUPAC NameN-[(3aR,6aR)-3-(4-chloro-2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
SMILESCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1OC
InChIInChI=1S/C15H17ClN2O4S2/c1-3-14(19)17-15-18(10-5-4-9(16)6-12(10)22-2)11-7-24(20,21)8-13(11)23-15/h4-6,11,13H,3,7-8H2,1-2H3/b17-15-/t11-,13+/m1/s1
InChIKeyDDDMKQGWCBEXFO-BVTOWSSGSA-N
XLogP2.36
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3aR,6aS)-3-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
CID 7720529
N-[(3aS,6aR)-3-(2,4-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
CID 39879231
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-(4-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
CID 7720499
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
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
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
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
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
N-[(3aR,6aR)-3-(3,5-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
CID 7518895
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1OC.
What is the InChIKey of 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?
The InChIKey is DDDMKQGWCBEXFO-BVTOWSSGSA-N. The full InChI is InChI=1S/C15H17ClN2O4S2/c1-3-14(19)17-15-18(10-5-4-9(16)6-12(10)22-2)11-7-24(20,21)8-13(11)23-15/h4-6,11,13H,3,7-8H2,1-2H3/b17-15-/t11-,13+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 388.90 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7655081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).