2-cyano-2-[3-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethenyl]cyclohex-2-en-1-ylidene]acetic acid

C21H22N2O4S — CID 91566436

IUPAC2-cyano-2-[3-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethenyl]cyclohex-2-en-1-ylidene]acetic acid
SMILESN#CC(C(=O)O)=C1C=C(C=Cc2ccc(N3CCS(=O)(=O)CC3)cc2)CCC1
InChIInChI=1S/C21H22N2O4S/c22-15-20(21(24)25)18-3-1-2-17(14-18)5-4-16-6-8-19(9-7-16)23-10-12-28(26,27)13-11-23/h4-9,14H,1-3,10-13H2,(H,24,25)
InChIKeyMPBCMBVDTLTPMG-UHFFFAOYSA-N
MW398.48 g/mol
LogP2.95
Rot. Bonds4

About 2-cyano-2-[3-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethenyl]cyclohex-2-en-1-ylidene]acetic acid

2-cyano-2-[3-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethenyl]cyclohex-2-en-1-ylidene]acetic acid (PubChem CID 91566436) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-cyano-2-[3-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethenyl]cyclohex-2-en-1-ylidene]acetic acid.

Molecular Properties

Compound Name2-cyano-2-[3-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethenyl]cyclohex-2-en-1-ylidene]acetic acid
PubChem CID91566436
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name2-cyano-2-[3-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethenyl]cyclohex-2-en-1-ylidene]acetic acid
SMILESN#CC(C(=O)O)=C1C=C(C=Cc2ccc(N3CCS(=O)(=O)CC3)cc2)CCC1
InChIInChI=1S/C21H22N2O4S/c22-15-20(21(24)25)18-3-1-2-17(14-18)5-4-16-6-8-19(9-7-16)23-10-12-28(26,27)13-11-23/h4-9,14H,1-3,10-13H2,(H,24,25)
InChIKeyMPBCMBVDTLTPMG-UHFFFAOYSA-N
XLogP2.95
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-2-[3-[2-[1-(3,5-diphenylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohex-2-en-1-ylidene]acetic acid
CID 91539768
2-cyano-3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]phenyl]prop-2-enoic acid
CID 90987422
(E)-2-cyano-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 71667419
1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methylmethanimine
CID 171514731
3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 169484506
(E)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 18363088
1-[4-[2-(4-piperidin-1-ylphenyl)ethenyl]phenyl]piperidine
CID 56975979
(2Z)-2-[2,2-dimethyl-6-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile
CID 20611707
(2Z)-2-isocyano-2-[6-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile
CID 20611786
carbon dioxide;4-(4-methylphenyl)-1,4-thiazinane 1,1-dioxide
CID 160755106
4-(1,1-dioxo-1,4-thiazinan-4-yl)benzene-1,2-dicarbonitrile
CID 104530048
2-[[(E)-2-cyano-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoyl]amino]ethyl 2-methylprop-2-enoate
CID 58975667

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-[3-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethenyl]cyclohex-2-en-1-ylidene]acetic acid?
The IUPAC name of 2-cyano-2-[3-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethenyl]cyclohex-2-en-1-ylidene]acetic acid (CID 91566436) is 2-cyano-2-[3-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethenyl]cyclohex-2-en-1-ylidene]acetic acid.
What is the SMILES notation for 2-cyano-2-[3-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethenyl]cyclohex-2-en-1-ylidene]acetic acid?
The canonical SMILES for 2-cyano-2-[3-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethenyl]cyclohex-2-en-1-ylidene]acetic acid is N#CC(C(=O)O)=C1C=C(C=Cc2ccc(N3CCS(=O)(=O)CC3)cc2)CCC1.
What is the InChIKey of 2-cyano-2-[3-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethenyl]cyclohex-2-en-1-ylidene]acetic acid?
The InChIKey is MPBCMBVDTLTPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c22-15-20(21(24)25)18-3-1-2-17(14-18)5-4-16-6-8-19(9-7-16)23-10-12-28(26,27)13-11-23/h4-9,14H,1-3,10-13H2,(H,24,25).
What are the key properties of 2-cyano-2-[3-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethenyl]cyclohex-2-en-1-ylidene]acetic acid?
2-cyano-2-[3-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethenyl]cyclohex-2-en-1-ylidene]acetic acid has a molecular weight of 398.48 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-[3-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethenyl]cyclohex-2-en-1-ylidene]acetic acid is sourced from PubChem (CID 91566436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).