2-cyano-3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]phenyl]prop-2-enoic acid

C20H18N2O4S — CID 90987422

IUPAC2-cyano-3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]phenyl]prop-2-enoic acid
SMILESN#CC(=Cc1ccc(-c2ccc(N3CCS(=O)(=O)CC3)cc2)cc1)C(=O)O
InChIInChI=1S/C20H18N2O4S/c21-14-18(20(23)24)13-15-1-3-16(4-2-15)17-5-7-19(8-6-17)22-9-11-27(25,26)12-10-22/h1-8,13H,9-12H2,(H,23,24)
InChIKeySZKOQCNFOBXSBP-UHFFFAOYSA-N
MW382.44 g/mol
LogP2.58
Rot. Bonds4

About 2-cyano-3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]phenyl]prop-2-enoic acid

2-cyano-3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]phenyl]prop-2-enoic acid (PubChem CID 90987422) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is 2-cyano-3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]phenyl]prop-2-enoic acid
PubChem CID90987422
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Name2-cyano-3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]phenyl]prop-2-enoic acid
SMILESN#CC(=Cc1ccc(-c2ccc(N3CCS(=O)(=O)CC3)cc2)cc1)C(=O)O
InChIInChI=1S/C20H18N2O4S/c21-14-18(20(23)24)13-15-1-3-16(4-2-15)17-5-7-19(8-6-17)22-9-11-27(25,26)12-10-22/h1-8,13H,9-12H2,(H,23,24)
InChIKeySZKOQCNFOBXSBP-UHFFFAOYSA-N
XLogP2.58
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 71667419
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
(Z)-2-cyano-N-(4-morpholin-4-ylphenyl)-3-(4-phenylphenyl)prop-2-enamide
CID 2121496
2-benzoyl-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 3977368
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
(Z)-2-cyano-N-methyl-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 26477461
(2Z)-2-[[4-(azepan-1-yl)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 56777682
(E)-2-cyano-N-(4-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 166404392
(E)-2-cyano-N-methyl-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 7824488
(E)-2-cyano-N-cyclopropyl-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 57392432
1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methylmethanimine
CID 171514731
2-cyano-3-(furan-3-yl)prop-2-enoic acid
CID 54244772

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]phenyl]prop-2-enoic acid?
The IUPAC name of 2-cyano-3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]phenyl]prop-2-enoic acid (CID 90987422) is 2-cyano-3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]phenyl]prop-2-enoic acid is N#CC(=Cc1ccc(-c2ccc(N3CCS(=O)(=O)CC3)cc2)cc1)C(=O)O.
What is the InChIKey of 2-cyano-3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]phenyl]prop-2-enoic acid?
The InChIKey is SZKOQCNFOBXSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c21-14-18(20(23)24)13-15-1-3-16(4-2-15)17-5-7-19(8-6-17)22-9-11-27(25,26)12-10-22/h1-8,13H,9-12H2,(H,23,24).
What are the key properties of 2-cyano-3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]phenyl]prop-2-enoic acid?
2-cyano-3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]phenyl]prop-2-enoic acid has a molecular weight of 382.44 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 90987422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).