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

C20H26N2O4S2 — CID 4903707

IUPACN-[3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclohexanecarboxamide
SMILESCOc1ccc(CN2/C(=N/C(=O)C3CCCCC3)SC3CS(=O)(=O)CC32)cc1
InChIInChI=1S/C20H26N2O4S2/c1-26-16-9-7-14(8-10-16)11-22-17-12-28(24,25)13-18(17)27-20(22)21-19(23)15-5-3-2-4-6-15/h7-10,15,17-18H,2-6,11-13H2,1H3/b21-20-
InChIKeyPUTDCLIUUQUKDZ-MRCUWXFGSA-N
MW422.57 g/mol
LogP2.87
Rot. Bonds4

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

N-[3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclohexanecarboxamide (PubChem CID 4903707) has the molecular formula C20H26N2O4S2 and a molecular weight of 422.57 g/mol. Its IUPAC name is N-[3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclohexanecarboxamide
PubChem CID4903707
Molecular FormulaC20H26N2O4S2
Molecular Weight422.57 g/mol
Exact Mass422.13
IUPAC NameN-[3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclohexanecarboxamide
SMILESCOc1ccc(CN2/C(=N/C(=O)C3CCCCC3)SC3CS(=O)(=O)CC32)cc1
InChIInChI=1S/C20H26N2O4S2/c1-26-16-9-7-14(8-10-16)11-22-17-12-28(24,25)13-18(17)27-20(22)21-19(23)15-5-3-2-4-6-15/h7-10,15,17-18H,2-6,11-13H2,1H3/b21-20-
InChIKeyPUTDCLIUUQUKDZ-MRCUWXFGSA-N
XLogP2.87
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 52.87
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 N-[3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclohexanecarboxamide?
The IUPAC name of N-[3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclohexanecarboxamide (CID 4903707) is N-[3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclohexanecarboxamide.
What is the SMILES notation for N-[3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclohexanecarboxamide?
The canonical SMILES for N-[3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclohexanecarboxamide is COc1ccc(CN2/C(=N/C(=O)C3CCCCC3)SC3CS(=O)(=O)CC32)cc1.
What is the InChIKey of N-[3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclohexanecarboxamide?
The InChIKey is PUTDCLIUUQUKDZ-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H26N2O4S2/c1-26-16-9-7-14(8-10-16)11-22-17-12-28(24,25)13-18(17)27-20(22)21-19(23)15-5-3-2-4-6-15/h7-10,15,17-18H,2-6,11-13H2,1H3/b21-20-.
What are the key properties of N-[3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclohexanecarboxamide?
N-[3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclohexanecarboxamide has a molecular weight of 422.57 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclohexanecarboxamide is sourced from PubChem (CID 4903707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).