3-thiophen-2-yl-N-[4-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]prop-2-enamide

C16H9F3N2O2S3 — CID 71962953

IUPAC3-thiophen-2-yl-N-[4-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESO=C(C=Cc1cccs1)Nc1nc(-c2cccs2)c(C(=O)C(F)(F)F)s1
InChIInChI=1S/C16H9F3N2O2S3/c17-16(18,19)14(23)13-12(10-4-2-8-25-10)21-15(26-13)20-11(22)6-5-9-3-1-7-24-9/h1-8H,(H,20,21,22)
InChIKeyJEYFPZPEKCCQMT-UHFFFAOYSA-N
MW414.46 g/mol
LogP5.33
Rot. Bonds5

About 3-thiophen-2-yl-N-[4-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]prop-2-enamide

3-thiophen-2-yl-N-[4-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 71962953) has the molecular formula C16H9F3N2O2S3 and a molecular weight of 414.46 g/mol. Its IUPAC name is 3-thiophen-2-yl-N-[4-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name3-thiophen-2-yl-N-[4-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID71962953
Molecular FormulaC16H9F3N2O2S3
Molecular Weight414.46 g/mol
Exact Mass413.98
IUPAC Name3-thiophen-2-yl-N-[4-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESO=C(C=Cc1cccs1)Nc1nc(-c2cccs2)c(C(=O)C(F)(F)F)s1
InChIInChI=1S/C16H9F3N2O2S3/c17-16(18,19)14(23)13-12(10-4-2-8-25-10)21-15(26-13)20-11(22)6-5-9-3-1-7-24-9/h1-8H,(H,20,21,22)
InChIKeyJEYFPZPEKCCQMT-UHFFFAOYSA-N
XLogP5.33
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.46
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-1-[2-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-4-thiophen-2-yl-1,3-thiazol-5-yl]ethanone
CID 43968960
4-pentoxy-N-[4-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]benzamide
CID 4100167
(E)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 6025860
(E)-N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enamide
CID 6108158
N-benzo[g][1,3]benzothiazol-2-yl-3-thiophen-2-ylprop-2-enamide
CID 5169785
(E)-N-(4-chloro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 17374448
N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 3493292
N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 71962512
(E)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 1220189
(E)-N-quinoxalin-2-yl-3-thiophen-2-ylprop-2-enamide
CID 25061370
N-(6-methyl-2-pyridinyl)-3-thiophen-2-ylprop-2-enamide
CID 903281
(E)-N-(4-hydroxyphenyl)-3-thiophen-2-ylprop-2-enamide
CID 28739526

Frequently Asked Questions

What is the IUPAC name of 3-thiophen-2-yl-N-[4-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]prop-2-enamide?
The IUPAC name of 3-thiophen-2-yl-N-[4-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 71962953) is 3-thiophen-2-yl-N-[4-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]prop-2-enamide.
What is the SMILES notation for 3-thiophen-2-yl-N-[4-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]prop-2-enamide?
The canonical SMILES for 3-thiophen-2-yl-N-[4-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]prop-2-enamide is O=C(C=Cc1cccs1)Nc1nc(-c2cccs2)c(C(=O)C(F)(F)F)s1.
What is the InChIKey of 3-thiophen-2-yl-N-[4-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]prop-2-enamide?
The InChIKey is JEYFPZPEKCCQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N2O2S3/c17-16(18,19)14(23)13-12(10-4-2-8-25-10)21-15(26-13)20-11(22)6-5-9-3-1-7-24-9/h1-8H,(H,20,21,22).
What are the key properties of 3-thiophen-2-yl-N-[4-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]prop-2-enamide?
3-thiophen-2-yl-N-[4-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 414.46 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiophen-2-yl-N-[4-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 71962953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).