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

C20H21N3O4S — CID 55510509

IUPAC3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(NC(=O)/C=C/c2ccc(N3CCCS3(=O)=O)cc2)c1
InChIInChI=1S/C20H21N3O4S/c1-21-20(25)16-4-2-5-17(14-16)22-19(24)11-8-15-6-9-18(10-7-15)23-12-3-13-28(23,26)27/h2,4-11,14H,3,12-13H2,1H3,(H,21,25)(H,22,24)/b11-8+
InChIKeyDSCFZPBKWYKMGR-DHZHZOJOSA-N
MW399.47 g/mol
LogP2.24
Rot. Bonds5

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

3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-N-methylbenzamide (PubChem CID 55510509) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-N-methylbenzamide
PubChem CID55510509
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(NC(=O)/C=C/c2ccc(N3CCCS3(=O)=O)cc2)c1
InChIInChI=1S/C20H21N3O4S/c1-21-20(25)16-4-2-5-17(14-16)22-19(24)11-8-15-6-9-18(10-7-15)23-12-3-13-28(23,26)27/h2,4-11,14H,3,12-13H2,1H3,(H,21,25)(H,22,24)/b11-8+
InChIKeyDSCFZPBKWYKMGR-DHZHZOJOSA-N
XLogP2.24
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.24
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

3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-N-propylbenzamide
CID 55705899
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
(E)-N-(3,4-dimethylphenyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
CID 31244089
4-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide
CID 55887283
N'-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]-3-nitrobenzohydrazide
CID 55510645
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(4-ethylphenyl)prop-2-enamide
CID 31252618
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
CID 31260829
methyl 4-[(E)-3-[3-(methylcarbamoyl)anilino]-3-oxoprop-1-enyl]benzoate
CID 31524849
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-fluoro-4-methylphenyl)prop-2-enamide
CID 31291319
N-methyl-3-[[(E)-3-(3-phenylphenyl)prop-2-enoyl]amino]benzamide
CID 38924103
N-methyl-4-[(E)-3-[3-(morpholine-4-carbonyl)anilino]-3-oxoprop-1-enyl]benzamide
CID 55797078

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-N-methylbenzamide?
The IUPAC name of 3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-N-methylbenzamide (CID 55510509) is 3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-N-methylbenzamide.
What is the SMILES notation for 3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-N-methylbenzamide?
The canonical SMILES for 3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-N-methylbenzamide is CNC(=O)c1cccc(NC(=O)/C=C/c2ccc(N3CCCS3(=O)=O)cc2)c1.
What is the InChIKey of 3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-N-methylbenzamide?
The InChIKey is DSCFZPBKWYKMGR-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-21-20(25)16-4-2-5-17(14-16)22-19(24)11-8-15-6-9-18(10-7-15)23-12-3-13-28(23,26)27/h2,4-11,14H,3,12-13H2,1H3,(H,21,25)(H,22,24)/b11-8+.
What are the key properties of 3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-N-methylbenzamide?
3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-N-methylbenzamide has a molecular weight of 399.47 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-N-methylbenzamide is sourced from PubChem (CID 55510509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).