(E,2E)-4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(formamidomethylidene)-N-(2,2,2-trifluoroethyl)pent-3-enamide

C21H21F3N4O2S — CID 156716624

IUPAC(E,2E)-4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(formamidomethylidene)-N-(2,2,2-trifluoroethyl)pent-3-enamide
SMILESC=C/C=C\c1c(-c2csc(/C(C)=C/C(=C\NC=O)C(=O)NCC(F)(F)F)n2)c[nH]c1C
InChIInChI=1S/C21H21F3N4O2S/c1-4-5-6-16-14(3)26-9-17(16)18-10-31-20(28-18)13(2)7-15(8-25-12-29)19(30)27-11-21(22,23)24/h4-10,12,26H,1,11H2,2-3H3,(H,25,29)(H,27,30)/b6-5-,13-7+,15-8+
InChIKeyTZEZVOQNTSFIJC-LSGVSCKPSA-N
MW450.49 g/mol
LogP4.36
Rot. Bonds9

About (E,2E)-4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(formamidomethylidene)-N-(2,2,2-trifluoroethyl)pent-3-enamide

(E,2E)-4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(formamidomethylidene)-N-(2,2,2-trifluoroethyl)pent-3-enamide (PubChem CID 156716624) has the molecular formula C21H21F3N4O2S and a molecular weight of 450.49 g/mol. Its IUPAC name is (E,2E)-4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(formamidomethylidene)-N-(2,2,2-trifluoroethyl)pent-3-enamide.

Molecular Properties

Compound Name(E,2E)-4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(formamidomethylidene)-N-(2,2,2-trifluoroethyl)pent-3-enamide
PubChem CID156716624
Molecular FormulaC21H21F3N4O2S
Molecular Weight450.49 g/mol
Exact Mass450.13
IUPAC Name(E,2E)-4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(formamidomethylidene)-N-(2,2,2-trifluoroethyl)pent-3-enamide
SMILESC=C/C=C\c1c(-c2csc(/C(C)=C/C(=C\NC=O)C(=O)NCC(F)(F)F)n2)c[nH]c1C
InChIInChI=1S/C21H21F3N4O2S/c1-4-5-6-16-14(3)26-9-17(16)18-10-31-20(28-18)13(2)7-15(8-25-12-29)19(30)27-11-21(22,23)24/h4-10,12,26H,1,11H2,2-3H3,(H,25,29)(H,27,30)/b6-5-,13-7+,15-8+
InChIKeyTZEZVOQNTSFIJC-LSGVSCKPSA-N
XLogP4.36
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2E)-4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(formamidomethylidene)-N-(2,2,2-trifluoroethyl)pent-3-enamide?
The IUPAC name of (E,2E)-4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(formamidomethylidene)-N-(2,2,2-trifluoroethyl)pent-3-enamide (CID 156716624) is (E,2E)-4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(formamidomethylidene)-N-(2,2,2-trifluoroethyl)pent-3-enamide.
What is the SMILES notation for (E,2E)-4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(formamidomethylidene)-N-(2,2,2-trifluoroethyl)pent-3-enamide?
The canonical SMILES for (E,2E)-4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(formamidomethylidene)-N-(2,2,2-trifluoroethyl)pent-3-enamide is C=C/C=C\c1c(-c2csc(/C(C)=C/C(=C\NC=O)C(=O)NCC(F)(F)F)n2)c[nH]c1C.
What is the InChIKey of (E,2E)-4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(formamidomethylidene)-N-(2,2,2-trifluoroethyl)pent-3-enamide?
The InChIKey is TZEZVOQNTSFIJC-LSGVSCKPSA-N. The full InChI is InChI=1S/C21H21F3N4O2S/c1-4-5-6-16-14(3)26-9-17(16)18-10-31-20(28-18)13(2)7-15(8-25-12-29)19(30)27-11-21(22,23)24/h4-10,12,26H,1,11H2,2-3H3,(H,25,29)(H,27,30)/b6-5-,13-7+,15-8+.
What are the key properties of (E,2E)-4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(formamidomethylidene)-N-(2,2,2-trifluoroethyl)pent-3-enamide?
(E,2E)-4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(formamidomethylidene)-N-(2,2,2-trifluoroethyl)pent-3-enamide has a molecular weight of 450.49 g/mol, XLogP of 4.36, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E)-4-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(formamidomethylidene)-N-(2,2,2-trifluoroethyl)pent-3-enamide is sourced from PubChem (CID 156716624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).