(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide

C18H17N3OS — CID 8933316

IUPAC(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCc1cc(/C=C/C(=O)Nc2nccs2)c(C)n1-c1ccccc1
InChIInChI=1S/C18H17N3OS/c1-13-12-15(8-9-17(22)20-18-19-10-11-23-18)14(2)21(13)16-6-4-3-5-7-16/h3-12H,1-2H3,(H,19,20,22)/b9-8+
InChIKeyPJYZROFILINALY-CMDGGOBGSA-N
MW323.42 g/mol
LogP4.20
Rot. Bonds4

About (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide

(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 8933316) has the molecular formula C18H17N3OS and a molecular weight of 323.42 g/mol. Its IUPAC name is (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
PubChem CID8933316
Molecular FormulaC18H17N3OS
Molecular Weight323.42 g/mol
Exact Mass323.11
IUPAC Name(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCc1cc(/C=C/C(=O)Nc2nccs2)c(C)n1-c1ccccc1
InChIInChI=1S/C18H17N3OS/c1-13-12-15(8-9-17(22)20-18-19-10-11-23-18)14(2)21(13)16-6-4-3-5-7-16/h3-12H,1-2H3,(H,19,20,22)/b9-8+
InChIKeyPJYZROFILINALY-CMDGGOBGSA-N
XLogP4.20
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide (CID 8933316) is (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide is Cc1cc(/C=C/C(=O)Nc2nccs2)c(C)n1-c1ccccc1.
What is the InChIKey of (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is PJYZROFILINALY-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H17N3OS/c1-13-12-15(8-9-17(22)20-18-19-10-11-23-18)14(2)21(13)16-6-4-3-5-7-16/h3-12H,1-2H3,(H,19,20,22)/b9-8+.
What are the key properties of (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 323.42 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 8933316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).