(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methyl-3-nitrophenyl)prop-2-enamide

C19H19N3O5S — CID 31255276

IUPAC(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methyl-3-nitrophenyl)prop-2-enamide
SMILESCc1c(NC(=O)/C=C/c2ccc(N3CCCS3(=O)=O)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O5S/c1-14-17(4-2-5-18(14)22(24)25)20-19(23)11-8-15-6-9-16(10-7-15)21-12-3-13-28(21,26)27/h2,4-11H,3,12-13H2,1H3,(H,20,23)/b11-8+
InChIKeyFBAKYJWYLLMRFP-DHZHZOJOSA-N
MW401.44 g/mol
LogP3.10
Rot. Bonds5

About (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methyl-3-nitrophenyl)prop-2-enamide

(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methyl-3-nitrophenyl)prop-2-enamide (PubChem CID 31255276) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methyl-3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methyl-3-nitrophenyl)prop-2-enamide
PubChem CID31255276
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methyl-3-nitrophenyl)prop-2-enamide
SMILESCc1c(NC(=O)/C=C/c2ccc(N3CCCS3(=O)=O)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O5S/c1-14-17(4-2-5-18(14)22(24)25)20-19(23)11-8-15-6-9-16(10-7-15)21-12-3-13-28(21,26)27/h2,4-11H,3,12-13H2,1H3,(H,20,23)/b11-8+
InChIKeyFBAKYJWYLLMRFP-DHZHZOJOSA-N
XLogP3.10
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
N-[2-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 72685438
N'-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]-3-nitrobenzohydrazide
CID 55510645
(E)-3-[4-(methanesulfonamido)phenyl]-N-(2-methyl-3-nitrophenyl)prop-2-enamide
CID 25348431
(E)-N-(3,4-dimethylphenyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
CID 31244089
N-(2-methyl-3-nitrophenyl)-3-thiophen-2-ylprop-2-enamide
CID 922905
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-ethylphenyl)prop-2-enamide
CID 31252618
(E)-N-(2-methyl-3-nitrophenyl)but-2-enamide
CID 110459718
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(3-ethynylphenyl)prop-2-enamide
CID 46584982
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 55538983
N-[3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide
CID 35331806

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methyl-3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methyl-3-nitrophenyl)prop-2-enamide (CID 31255276) is (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methyl-3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methyl-3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methyl-3-nitrophenyl)prop-2-enamide is Cc1c(NC(=O)/C=C/c2ccc(N3CCCS3(=O)=O)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methyl-3-nitrophenyl)prop-2-enamide?
The InChIKey is FBAKYJWYLLMRFP-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-14-17(4-2-5-18(14)22(24)25)20-19(23)11-8-15-6-9-16(10-7-15)21-12-3-13-28(21,26)27/h2,4-11H,3,12-13H2,1H3,(H,20,23)/b11-8+.
What are the key properties of (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methyl-3-nitrophenyl)prop-2-enamide?
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methyl-3-nitrophenyl)prop-2-enamide has a molecular weight of 401.44 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methyl-3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 31255276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).