(E)-N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide

C22H19N5O3S — CID 126568868

IUPAC(E)-N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
SMILESCn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc(CC3SC(=O)NC3=O)cc2)cn1
InChIInChI=1S/C22H19N5O3S/c1-27-13-16(12-24-27)18-8-9-23-11-15(18)4-7-20(28)25-17-5-2-14(3-6-17)10-19-21(29)26-22(30)31-19/h2-9,11-13,19H,10H2,1H3,(H,25,28)(H,26,29,30)/b7-4+
InChIKeyOYJRFNLCHSBOOL-QPJJXVBHSA-N
MW433.49 g/mol
LogP3.03
Rot. Bonds6

About (E)-N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide

(E)-N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide (PubChem CID 126568868) has the molecular formula C22H19N5O3S and a molecular weight of 433.49 g/mol. Its IUPAC name is (E)-N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
PubChem CID126568868
Molecular FormulaC22H19N5O3S
Molecular Weight433.49 g/mol
Exact Mass433.12
IUPAC Name(E)-N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
SMILESCn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc(CC3SC(=O)NC3=O)cc2)cn1
InChIInChI=1S/C22H19N5O3S/c1-27-13-16(12-24-27)18-8-9-23-11-15(18)4-7-20(28)25-17-5-2-14(3-6-17)10-19-21(29)26-22(30)31-19/h2-9,11-13,19H,10H2,1H3,(H,25,28)(H,26,29,30)/b7-4+
InChIKeyOYJRFNLCHSBOOL-QPJJXVBHSA-N
XLogP3.03
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide (CID 126568868) is (E)-N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide is Cn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc(CC3SC(=O)NC3=O)cc2)cn1.
What is the InChIKey of (E)-N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide?
The InChIKey is OYJRFNLCHSBOOL-QPJJXVBHSA-N. The full InChI is InChI=1S/C22H19N5O3S/c1-27-13-16(12-24-27)18-8-9-23-11-15(18)4-7-20(28)25-17-5-2-14(3-6-17)10-19-21(29)26-22(30)31-19/h2-9,11-13,19H,10H2,1H3,(H,25,28)(H,26,29,30)/b7-4+.
What are the key properties of (E)-N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide?
(E)-N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide has a molecular weight of 433.49 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 126568868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).