N-[(3aR,6aS)-3-[(Z)-(2,4-dichlorophenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide

C16H15Cl2N3O3S2 — CID 41091401

IUPACN-[(3aR,6aS)-3-[(Z)-(2,4-dichlorophenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide
SMILESO=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1/N=C\c1ccc(Cl)cc1Cl)C1CC1
InChIInChI=1S/C16H15Cl2N3O3S2/c17-11-4-3-10(12(18)5-11)6-19-21-13-7-26(23,24)8-14(13)25-16(21)20-15(22)9-1-2-9/h3-6,9,13-14H,1-2,7-8H2/b19-6-,20-16-/t13-,14-/m1/s1
InChIKeyVYYWZNBJTXOEIM-YMLGYGJNSA-N
MW432.35 g/mol
LogP2.83
Rot. Bonds3

About N-[(3aR,6aS)-3-[(Z)-(2,4-dichlorophenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide

N-[(3aR,6aS)-3-[(Z)-(2,4-dichlorophenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide (PubChem CID 41091401) has the molecular formula C16H15Cl2N3O3S2 and a molecular weight of 432.35 g/mol. Its IUPAC name is N-[(3aR,6aS)-3-[(Z)-(2,4-dichlorophenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(3aR,6aS)-3-[(Z)-(2,4-dichlorophenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide
PubChem CID41091401
Molecular FormulaC16H15Cl2N3O3S2
Molecular Weight432.35 g/mol
Exact Mass430.99
IUPAC NameN-[(3aR,6aS)-3-[(Z)-(2,4-dichlorophenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide
SMILESO=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1/N=C\c1ccc(Cl)cc1Cl)C1CC1
InChIInChI=1S/C16H15Cl2N3O3S2/c17-11-4-3-10(12(18)5-11)6-19-21-13-7-26(23,24)8-14(13)25-16(21)20-15(22)9-1-2-9/h3-6,9,13-14H,1-2,7-8H2/b19-6-,20-16-/t13-,14-/m1/s1
InChIKeyVYYWZNBJTXOEIM-YMLGYGJNSA-N
XLogP2.83
TPSA79.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 52.83
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

3-[(2,4-dichlorophenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 71829878
N-[(3aS,6aR)-3-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide
CID 7623399
N-[(3aS,6aR)-3-(2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclohexanecarboxamide
CID 7579313
(2S)-N-[(3aS,6aR)-3-(2,4-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]oxolane-2-carboxamide
CID 51551858
N-[(3aS,6aS)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide
CID 41091391
N-[3-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclohexanecarboxamide
CID 4903958
N-[3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide
CID 4909274
N-[(3aR,6aR)-3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide
CID 40962726
N-[(3aR,6aR)-3-(2,4-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide
CID 39879162
N-[(3aS,6aR)-3-(2,4-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide
CID 39879163
2-(2-chlorophenyl)-N-[3-(2,4-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
CID 43838056
N-[(3aS,6aS)-3-(2,4-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide
CID 39879217

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6aS)-3-[(Z)-(2,4-dichlorophenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide?
The IUPAC name of N-[(3aR,6aS)-3-[(Z)-(2,4-dichlorophenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide (CID 41091401) is N-[(3aR,6aS)-3-[(Z)-(2,4-dichlorophenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide.
What is the SMILES notation for N-[(3aR,6aS)-3-[(Z)-(2,4-dichlorophenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide?
The canonical SMILES for N-[(3aR,6aS)-3-[(Z)-(2,4-dichlorophenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide is O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1/N=C\c1ccc(Cl)cc1Cl)C1CC1.
What is the InChIKey of N-[(3aR,6aS)-3-[(Z)-(2,4-dichlorophenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide?
The InChIKey is VYYWZNBJTXOEIM-YMLGYGJNSA-N. The full InChI is InChI=1S/C16H15Cl2N3O3S2/c17-11-4-3-10(12(18)5-11)6-19-21-13-7-26(23,24)8-14(13)25-16(21)20-15(22)9-1-2-9/h3-6,9,13-14H,1-2,7-8H2/b19-6-,20-16-/t13-,14-/m1/s1.
What are the key properties of N-[(3aR,6aS)-3-[(Z)-(2,4-dichlorophenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide?
N-[(3aR,6aS)-3-[(Z)-(2,4-dichlorophenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide has a molecular weight of 432.35 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,6aS)-3-[(Z)-(2,4-dichlorophenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide is sourced from PubChem (CID 41091401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).