(6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-2-(2-cyclohexylethyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C21H22N4O3S — CID 6057758

IUPAC(6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-2-(2-cyclohexylethyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2ccc3c(c2)OCO3)/C(=O)N=C2SC(CCC3CCCCC3)=NN2/1
InChIInChI=1S/C21H22N4O3S/c22-19-15(10-14-6-8-16-17(11-14)28-12-27-16)20(26)23-21-25(19)24-18(29-21)9-7-13-4-2-1-3-5-13/h6,8,10-11,13,22H,1-5,7,9,12H2/b15-10-,22-19-
InChIKeyRNYFPIDMDYQKDU-QIFPNIGCSA-N
MW410.50 g/mol
LogP4.39
Rot. Bonds4

About (6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-2-(2-cyclohexylethyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-2-(2-cyclohexylethyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 6057758) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is (6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-2-(2-cyclohexylethyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-2-(2-cyclohexylethyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID6057758
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name(6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-2-(2-cyclohexylethyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2ccc3c(c2)OCO3)/C(=O)N=C2SC(CCC3CCCCC3)=NN2/1
InChIInChI=1S/C21H22N4O3S/c22-19-15(10-14-6-8-16-17(11-14)28-12-27-16)20(26)23-21-25(19)24-18(29-21)9-7-13-4-2-1-3-5-13/h6,8,10-11,13,22H,1-5,7,9,12H2/b15-10-,22-19-
InChIKeyRNYFPIDMDYQKDU-QIFPNIGCSA-N
XLogP4.39
TPSA87.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-cyclohexylethyl)-6-[(3,4-dimethoxyphenyl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3692096
[4-[(Z)-[2-(2-cyclohexylethyl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] methanesulfonate
CID 6109781
6-(1,3-benzodioxol-5-ylmethylidene)-2-[(3,4-dimethoxyphenyl)methyl]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4563917
(6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-5-imino-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2301065
(6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-2-benzylsulfanyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2176096
2-(1,3-benzodioxol-5-yl)-5-imino-6-[(4-methylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3632305
(6E)-6-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-5-imino-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46259967
6-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3844259
5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-cyclohexylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2929882
6-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3697057
(6Z)-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-6-[(4-propan-2-ylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6378205
6-(furan-2-ylmethylidene)-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4284587

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-2-(2-cyclohexylethyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-2-(2-cyclohexylethyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 6057758) is (6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-2-(2-cyclohexylethyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-2-(2-cyclohexylethyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-2-(2-cyclohexylethyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2ccc3c(c2)OCO3)/C(=O)N=C2SC(CCC3CCCCC3)=NN2/1.
What is the InChIKey of (6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-2-(2-cyclohexylethyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is RNYFPIDMDYQKDU-QIFPNIGCSA-N. The full InChI is InChI=1S/C21H22N4O3S/c22-19-15(10-14-6-8-16-17(11-14)28-12-27-16)20(26)23-21-25(19)24-18(29-21)9-7-13-4-2-1-3-5-13/h6,8,10-11,13,22H,1-5,7,9,12H2/b15-10-,22-19-.
What are the key properties of (6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-2-(2-cyclohexylethyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-2-(2-cyclohexylethyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 410.50 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-2-(2-cyclohexylethyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 6057758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).