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

C22H23N3O4S — CID 35331806

IUPACN-[3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide
SMILESO=C(/C=C/c1ccc(N2CCCS2(=O)=O)cc1)Nc1cccc(NC(=O)C2CC2)c1
InChIInChI=1S/C22H23N3O4S/c26-21(23-18-3-1-4-19(15-18)24-22(27)17-8-9-17)12-7-16-5-10-20(11-6-16)25-13-2-14-30(25,28)29/h1,3-7,10-12,15,17H,2,8-9,13-14H2,(H,23,26)(H,24,27)/b12-7+
InChIKeyACGKZESMFSRJNM-KPKJPENVSA-N
MW425.51 g/mol
LogP3.23
Rot. Bonds6

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

N-[3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide (PubChem CID 35331806) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-[3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide
PubChem CID35331806
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC NameN-[3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide
SMILESO=C(/C=C/c1ccc(N2CCCS2(=O)=O)cc1)Nc1cccc(NC(=O)C2CC2)c1
InChIInChI=1S/C22H23N3O4S/c26-21(23-18-3-1-4-19(15-18)24-22(27)17-8-9-17)12-7-16-5-10-20(11-6-16)25-13-2-14-30(25,28)29/h1,3-7,10-12,15,17H,2,8-9,13-14H2,(H,23,26)(H,24,27)/b12-7+
InChIKeyACGKZESMFSRJNM-KPKJPENVSA-N
XLogP3.23
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.23
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-(3-ethynylphenyl)prop-2-enamide
CID 46584982
3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-N-methylbenzamide
CID 55510509
(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-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
CID 31260829
3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-N-propylbenzamide
CID 55705899
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(4-ethylphenyl)prop-2-enamide
CID 31252618
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-methylcyclohexyl)prop-2-enamide
CID 51333727
N-[3-(1,1-dioxothiazinan-2-yl)phenyl]prop-2-enamide
CID 166415169
3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoic acid
CID 57367642
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-fluoro-4-methylphenyl)prop-2-enamide
CID 31291319
5-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-2,4-difluorobenzamide
CID 56570425

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide (CID 35331806) is N-[3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide is O=C(/C=C/c1ccc(N2CCCS2(=O)=O)cc1)Nc1cccc(NC(=O)C2CC2)c1.
What is the InChIKey of N-[3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide?
The InChIKey is ACGKZESMFSRJNM-KPKJPENVSA-N. The full InChI is InChI=1S/C22H23N3O4S/c26-21(23-18-3-1-4-19(15-18)24-22(27)17-8-9-17)12-7-16-5-10-20(11-6-16)25-13-2-14-30(25,28)29/h1,3-7,10-12,15,17H,2,8-9,13-14H2,(H,23,26)(H,24,27)/b12-7+.
What are the key properties of N-[3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide?
N-[3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide has a molecular weight of 425.51 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 35331806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).