5-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-2,4-difluorobenzamide

C19H17F2N3O4S — CID 56570425

IUPAC5-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-2,4-difluorobenzamide
SMILESNC(=O)c1cc(NC(=O)/C=C/c2ccc(N3CCCS3(=O)=O)cc2)c(F)cc1F
InChIInChI=1S/C19H17F2N3O4S/c20-15-11-16(21)17(10-14(15)19(22)26)23-18(25)7-4-12-2-5-13(6-3-12)24-8-1-9-29(24,27)28/h2-7,10-11H,1,8-9H2,(H2,22,26)(H,23,25)/b7-4+
InChIKeyKZOFQEYNYOMQMU-QPJJXVBHSA-N
MW421.43 g/mol
LogP2.26
Rot. Bonds5

About 5-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-2,4-difluorobenzamide

5-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-2,4-difluorobenzamide (PubChem CID 56570425) has the molecular formula C19H17F2N3O4S and a molecular weight of 421.43 g/mol. Its IUPAC name is 5-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-2,4-difluorobenzamide.

Molecular Properties

Compound Name5-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-2,4-difluorobenzamide
PubChem CID56570425
Molecular FormulaC19H17F2N3O4S
Molecular Weight421.43 g/mol
Exact Mass421.09
IUPAC Name5-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-2,4-difluorobenzamide
SMILESNC(=O)c1cc(NC(=O)/C=C/c2ccc(N3CCCS3(=O)=O)cc2)c(F)cc1F
InChIInChI=1S/C19H17F2N3O4S/c20-15-11-16(21)17(10-14(15)19(22)26)23-18(25)7-4-12-2-5-13(6-3-12)24-8-1-9-29(24,27)28/h2-7,10-11H,1,8-9H2,(H2,22,26)(H,23,25)/b7-4+
InChIKeyKZOFQEYNYOMQMU-QPJJXVBHSA-N
XLogP2.26
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-fluoro-4-methylphenyl)prop-2-enamide
CID 31291319
(E)-N-(3,4-dimethylphenyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
CID 31244089
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(4-ethylphenyl)prop-2-enamide
CID 31252618
N-[3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide
CID 35331806
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(3-ethynylphenyl)prop-2-enamide
CID 46584982
3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoic acid
CID 57367642
3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-N-methylbenzamide
CID 55510509
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]prop-2-enamide
CID 55610740
4-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide
CID 55887283
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methyl-3-nitrophenyl)prop-2-enamide
CID 31255276
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methylcyclohexyl)prop-2-enamide
CID 51333727
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methylpropyl)prop-2-enamide
CID 134018006

Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-2,4-difluorobenzamide?
The IUPAC name of 5-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-2,4-difluorobenzamide (CID 56570425) is 5-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-2,4-difluorobenzamide.
What is the SMILES notation for 5-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-2,4-difluorobenzamide?
The canonical SMILES for 5-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-2,4-difluorobenzamide is NC(=O)c1cc(NC(=O)/C=C/c2ccc(N3CCCS3(=O)=O)cc2)c(F)cc1F.
What is the InChIKey of 5-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-2,4-difluorobenzamide?
The InChIKey is KZOFQEYNYOMQMU-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H17F2N3O4S/c20-15-11-16(21)17(10-14(15)19(22)26)23-18(25)7-4-12-2-5-13(6-3-12)24-8-1-9-29(24,27)28/h2-7,10-11H,1,8-9H2,(H2,22,26)(H,23,25)/b7-4+.
What are the key properties of 5-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-2,4-difluorobenzamide?
5-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-2,4-difluorobenzamide has a molecular weight of 421.43 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-2,4-difluorobenzamide is sourced from PubChem (CID 56570425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).