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

C12H19N3OS — CID 135286304

IUPAC(E)-3-(dimethylamino)-1-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]prop-2-en-1-one
SMILESCc1nc(NC(C)C)sc1C(=O)/C=C/N(C)C
InChIInChI=1S/C12H19N3OS/c1-8(2)13-12-14-9(3)11(17-12)10(16)6-7-15(4)5/h6-8H,1-5H3,(H,13,14)/b7-6+
InChIKeyWOHXOCDMDRFUCU-VOTSOKGWSA-N
MW253.37 g/mol
LogP2.53
Rot. Bonds5

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

(E)-3-(dimethylamino)-1-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]prop-2-en-1-one (PubChem CID 135286304) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]prop-2-en-1-one
PubChem CID135286304
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name(E)-3-(dimethylamino)-1-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]prop-2-en-1-one
SMILESCc1nc(NC(C)C)sc1C(=O)/C=C/N(C)C
InChIInChI=1S/C12H19N3OS/c1-8(2)13-12-14-9(3)11(17-12)10(16)6-7-15(4)5/h6-8H,1-5H3,(H,13,14)/b7-6+
InChIKeyWOHXOCDMDRFUCU-VOTSOKGWSA-N
XLogP2.53
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.53
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-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(dimethylamino)-1-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]prop-2-en-1-one (CID 135286304) is (E)-3-(dimethylamino)-1-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(dimethylamino)-1-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(dimethylamino)-1-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]prop-2-en-1-one is Cc1nc(NC(C)C)sc1C(=O)/C=C/N(C)C.
What is the InChIKey of (E)-3-(dimethylamino)-1-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]prop-2-en-1-one?
The InChIKey is WOHXOCDMDRFUCU-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-8(2)13-12-14-9(3)11(17-12)10(16)6-7-15(4)5/h6-8H,1-5H3,(H,13,14)/b7-6+.
What are the key properties of (E)-3-(dimethylamino)-1-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]prop-2-en-1-one?
(E)-3-(dimethylamino)-1-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]prop-2-en-1-one has a molecular weight of 253.37 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-1-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 135286304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).