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

C9H13N3OS — CID 1471412

IUPAC(E)-3-(dimethylamino)-1-[2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one
SMILESCNc1ncc(C(=O)/C=C/N(C)C)s1
InChIInChI=1S/C9H13N3OS/c1-10-9-11-6-8(14-9)7(13)4-5-12(2)3/h4-6H,1-3H3,(H,10,11)/b5-4+
InChIKeyPYZMLGRAEJGXIX-SNAWJCMRSA-N
MW211.29 g/mol
LogP1.44
Rot. Bonds4

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

(E)-3-(dimethylamino)-1-[2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one (PubChem CID 1471412) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-[2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-[2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one
PubChem CID1471412
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC Name(E)-3-(dimethylamino)-1-[2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one
SMILESCNc1ncc(C(=O)/C=C/N(C)C)s1
InChIInChI=1S/C9H13N3OS/c1-10-9-11-6-8(14-9)7(13)4-5-12(2)3/h4-6H,1-3H3,(H,10,11)/b5-4+
InChIKeyPYZMLGRAEJGXIX-SNAWJCMRSA-N
XLogP1.44
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.44
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)-1-[2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(dimethylamino)-1-[2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one (CID 1471412) is (E)-3-(dimethylamino)-1-[2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(dimethylamino)-1-[2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(dimethylamino)-1-[2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one is CNc1ncc(C(=O)/C=C/N(C)C)s1.
What is the InChIKey of (E)-3-(dimethylamino)-1-[2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one?
The InChIKey is PYZMLGRAEJGXIX-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H13N3OS/c1-10-9-11-6-8(14-9)7(13)4-5-12(2)3/h4-6H,1-3H3,(H,10,11)/b5-4+.
What are the key properties of (E)-3-(dimethylamino)-1-[2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one?
(E)-3-(dimethylamino)-1-[2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one has a molecular weight of 211.29 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-1-[2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 1471412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).