N-[3-(4-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide

C21H26N2O4S2 — CID 4903072

IUPACN-[3-(4-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide
SMILESCC(=O)c1ccc(N2/C(=N/C(=O)CCC3CCCC3)SC3CS(=O)(=O)CC32)cc1
InChIInChI=1S/C21H26N2O4S2/c1-14(24)16-7-9-17(10-8-16)23-18-12-29(26,27)13-19(18)28-21(23)22-20(25)11-6-15-4-2-3-5-15/h7-10,15,18-19H,2-6,11-13H2,1H3/b22-21-
InChIKeyUGDAJKIKSDAHII-DQRAZIAOSA-N
MW434.58 g/mol
LogP3.46
Rot. Bonds5

About N-[3-(4-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide

N-[3-(4-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide (PubChem CID 4903072) has the molecular formula C21H26N2O4S2 and a molecular weight of 434.58 g/mol. Its IUPAC name is N-[3-(4-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide.

Molecular Properties

Compound NameN-[3-(4-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide
PubChem CID4903072
Molecular FormulaC21H26N2O4S2
Molecular Weight434.58 g/mol
Exact Mass434.13
IUPAC NameN-[3-(4-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide
SMILESCC(=O)c1ccc(N2/C(=N/C(=O)CCC3CCCC3)SC3CS(=O)(=O)CC32)cc1
InChIInChI=1S/C21H26N2O4S2/c1-14(24)16-7-9-17(10-8-16)23-18-12-29(26,27)13-19(18)28-21(23)22-20(25)11-6-15-4-2-3-5-15/h7-10,15,18-19H,2-6,11-13H2,1H3/b22-21-
InChIKeyUGDAJKIKSDAHII-DQRAZIAOSA-N
XLogP3.46
TPSA83.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 53.46
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-[3-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide
CID 664826
4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylethyl)benzamide
CID 3607666
4-[(5,5-dioxido-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(4-ethylphenyl)benzamide
CID 4176498
3-cyclopentyl-N-[(2Z)-3-[4-(dimethylamino)phenyl]-5,5-dioxidotetrahydrothieno[3,4-d][1,3]thiazol-2(3H)-ylidene]propanamide
CID 4903247
3-cyclopentyl-N-[3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
CID 4905820
N-[(2E)-3-(3-acetylphenyl)-5,5-dioxidotetrahydrothieno[3,4-d][1,3]thiazol-2(3H)-ylidene]cyclohexanecarboxamide
CID 4909206
4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-[(4-methylphenyl)methyl]benzamide
CID 22588432
4-({5,5-dioxo-3aH,4H,6H,6aH-5lambda6-thieno[3,4-d][1,3]thiazol-2-yl}amino)-N-(1-phenylethyl)benzamide
CID 22588435
4-[(5,5-diketo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-yl)amino]-N-(2-phenylpropyl)benzamide
CID 22588472
N-(3-(3-methylphenyl)-5,5-dioxidotetrahydrothieno[3,4-d][1,3]thiazol-2(3H)-ylidene)benzamide
CID 4525025
N-[(2Z)-3-(4-acetylphenyl)-5,5-dioxidotetrahydrothieno[3,4-d][1,3]thiazol-2(3H)-ylidene]butanamide
CID 665528
N-[(2Z)-3-(4-acetylphenyl)-5,5-dioxidotetrahydrothieno[3,4-d][1,3]thiazol-2(3H)-ylidene]-2-methylpropanamide
CID 665890

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide?
The IUPAC name of N-[3-(4-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide (CID 4903072) is N-[3-(4-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide.
What is the SMILES notation for N-[3-(4-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide?
The canonical SMILES for N-[3-(4-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide is CC(=O)c1ccc(N2/C(=N/C(=O)CCC3CCCC3)SC3CS(=O)(=O)CC32)cc1.
What is the InChIKey of N-[3-(4-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide?
The InChIKey is UGDAJKIKSDAHII-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H26N2O4S2/c1-14(24)16-7-9-17(10-8-16)23-18-12-29(26,27)13-19(18)28-21(23)22-20(25)11-6-15-4-2-3-5-15/h7-10,15,18-19H,2-6,11-13H2,1H3/b22-21-.
What are the key properties of N-[3-(4-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide?
N-[3-(4-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide has a molecular weight of 434.58 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide is sourced from PubChem (CID 4903072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).