(E)-3-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide

C18H11F2N5O2S2 — CID 26465088

IUPAC(E)-3-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCC(=O)N(c1nc(/C=C(\C#N)C(=O)Nc2nccs2)cs1)c1ccc(F)cc1F
InChIInChI=1S/C18H11F2N5O2S2/c1-10(26)25(15-3-2-12(19)7-14(15)20)18-23-13(9-29-18)6-11(8-21)16(27)24-17-22-4-5-28-17/h2-7,9H,1H3,(H,22,24,27)/b11-6+
InChIKeyAQQRZRQWDLGJGG-IZZDOVSWSA-N
MW431.45 g/mol
LogP4.11
Rot. Bonds5

About (E)-3-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide

(E)-3-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 26465088) has the molecular formula C18H11F2N5O2S2 and a molecular weight of 431.45 g/mol. Its IUPAC name is (E)-3-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
PubChem CID26465088
Molecular FormulaC18H11F2N5O2S2
Molecular Weight431.45 g/mol
Exact Mass431.03
IUPAC Name(E)-3-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCC(=O)N(c1nc(/C=C(\C#N)C(=O)Nc2nccs2)cs1)c1ccc(F)cc1F
InChIInChI=1S/C18H11F2N5O2S2/c1-10(26)25(15-3-2-12(19)7-14(15)20)18-23-13(9-29-18)6-11(8-21)16(27)24-17-22-4-5-28-17/h2-7,9H,1H3,(H,22,24,27)/b11-6+
InChIKeyAQQRZRQWDLGJGG-IZZDOVSWSA-N
XLogP4.11
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 31578039
N-[4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2,4-difluorophenyl)acetamide
CID 24508764
2-[(E)-2-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]ethenyl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 100753168
(E)-2-cyano-N-(1,3-thiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 2362469
(E)-6-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-5-(1,3-benzothiazol-2-yl)hex-5-enoic acid
CID 24508777
(E)-2-cyano-3-(2-methylphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2714162
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 6212254
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-cyanophenyl)prop-2-enamide
CID 26700401
(Z)-3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 170913696
(E)-2-cyano-3-[4-(dipropylamino)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 7988088
(E)-2-cyano-3-(2-propan-2-yloxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 40646479
(E)-2-cyano-3-(2-propoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 19206693

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide (CID 26465088) is (E)-3-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide is CC(=O)N(c1nc(/C=C(\C#N)C(=O)Nc2nccs2)cs1)c1ccc(F)cc1F.
What is the InChIKey of (E)-3-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is AQQRZRQWDLGJGG-IZZDOVSWSA-N. The full InChI is InChI=1S/C18H11F2N5O2S2/c1-10(26)25(15-3-2-12(19)7-14(15)20)18-23-13(9-29-18)6-11(8-21)16(27)24-17-22-4-5-28-17/h2-7,9H,1H3,(H,22,24,27)/b11-6+.
What are the key properties of (E)-3-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide?
(E)-3-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 431.45 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 26465088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).