(E)-3-(dimethylamino)-2-fluoro-1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one

C10H14FN3OS — CID 90008091

IUPAC(E)-3-(dimethylamino)-2-fluoro-1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one
SMILESCNc1nc(C)c(C(=O)/C(F)=C\N(C)C)s1
InChIInChI=1S/C10H14FN3OS/c1-6-9(16-10(12-2)13-6)8(15)7(11)5-14(3)4/h5H,1-4H3,(H,12,13)/b7-5+
InChIKeyICRWYPRJWHWXLE-FNORWQNLSA-N
MW243.31 g/mol
LogP2.05
Rot. Bonds4

About (E)-3-(dimethylamino)-2-fluoro-1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one

(E)-3-(dimethylamino)-2-fluoro-1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one (PubChem CID 90008091) has the molecular formula C10H14FN3OS and a molecular weight of 243.31 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-2-fluoro-1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-2-fluoro-1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one
PubChem CID90008091
Molecular FormulaC10H14FN3OS
Molecular Weight243.31 g/mol
Exact Mass243.08
IUPAC Name(E)-3-(dimethylamino)-2-fluoro-1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one
SMILESCNc1nc(C)c(C(=O)/C(F)=C\N(C)C)s1
InChIInChI=1S/C10H14FN3OS/c1-6-9(16-10(12-2)13-6)8(15)7(11)5-14(3)4/h5H,1-4H3,(H,12,13)/b7-5+
InChIKeyICRWYPRJWHWXLE-FNORWQNLSA-N
XLogP2.05
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-2-fluoro-1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(dimethylamino)-2-fluoro-1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one (CID 90008091) is (E)-3-(dimethylamino)-2-fluoro-1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(dimethylamino)-2-fluoro-1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(dimethylamino)-2-fluoro-1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one is CNc1nc(C)c(C(=O)/C(F)=C\N(C)C)s1.
What is the InChIKey of (E)-3-(dimethylamino)-2-fluoro-1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one?
The InChIKey is ICRWYPRJWHWXLE-FNORWQNLSA-N. The full InChI is InChI=1S/C10H14FN3OS/c1-6-9(16-10(12-2)13-6)8(15)7(11)5-14(3)4/h5H,1-4H3,(H,12,13)/b7-5+.
What are the key properties of (E)-3-(dimethylamino)-2-fluoro-1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one?
(E)-3-(dimethylamino)-2-fluoro-1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one has a molecular weight of 243.31 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-2-fluoro-1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 90008091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).