3-cyclopentyl-N-[3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide

C21H28N2O4S2 — CID 4905893

IUPAC3-cyclopentyl-N-[3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
SMILESCOc1ccc(CN2/C(=N/C(=O)CCC3CCCC3)SC3CS(=O)(=O)CC32)cc1
InChIInChI=1S/C21H28N2O4S2/c1-27-17-9-6-16(7-10-17)12-23-18-13-29(25,26)14-19(18)28-21(23)22-20(24)11-8-15-4-2-3-5-15/h6-7,9-10,15,18-19H,2-5,8,11-14H2,1H3/b22-21-
InChIKeyQIWFPZMUFVXVJK-DQRAZIAOSA-N
MW436.60 g/mol
LogP3.26
Rot. Bonds6

About 3-cyclopentyl-N-[3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide

3-cyclopentyl-N-[3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide (PubChem CID 4905893) has the molecular formula C21H28N2O4S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 3-cyclopentyl-N-[3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide.

Molecular Properties

Compound Name3-cyclopentyl-N-[3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
PubChem CID4905893
Molecular FormulaC21H28N2O4S2
Molecular Weight436.60 g/mol
Exact Mass436.15
IUPAC Name3-cyclopentyl-N-[3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
SMILESCOc1ccc(CN2/C(=N/C(=O)CCC3CCCC3)SC3CS(=O)(=O)CC32)cc1
InChIInChI=1S/C21H28N2O4S2/c1-27-17-9-6-16(7-10-17)12-23-18-13-29(25,26)14-19(18)28-21(23)22-20(24)11-8-15-4-2-3-5-15/h6-7,9-10,15,18-19H,2-5,8,11-14H2,1H3/b22-21-
InChIKeyQIWFPZMUFVXVJK-DQRAZIAOSA-N
XLogP3.26
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-N-[3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide?
The IUPAC name of 3-cyclopentyl-N-[3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide (CID 4905893) is 3-cyclopentyl-N-[3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide.
What is the SMILES notation for 3-cyclopentyl-N-[3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide?
The canonical SMILES for 3-cyclopentyl-N-[3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide is COc1ccc(CN2/C(=N/C(=O)CCC3CCCC3)SC3CS(=O)(=O)CC32)cc1.
What is the InChIKey of 3-cyclopentyl-N-[3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide?
The InChIKey is QIWFPZMUFVXVJK-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H28N2O4S2/c1-27-17-9-6-16(7-10-17)12-23-18-13-29(25,26)14-19(18)28-21(23)22-20(24)11-8-15-4-2-3-5-15/h6-7,9-10,15,18-19H,2-5,8,11-14H2,1H3/b22-21-.
What are the key properties of 3-cyclopentyl-N-[3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide?
3-cyclopentyl-N-[3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide has a molecular weight of 436.60 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-N-[3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide is sourced from PubChem (CID 4905893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).