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

C15H15ClN2OS — CID 1477652

IUPAC(E)-1-[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-one
SMILESCc1nc(-c2ccccc2Cl)sc1C(=O)/C=C/N(C)C
InChIInChI=1S/C15H15ClN2OS/c1-10-14(13(19)8-9-18(2)3)20-15(17-10)11-6-4-5-7-12(11)16/h4-9H,1-3H3/b9-8+
InChIKeyIKLGZRMGCHJGFL-CMDGGOBGSA-N
MW306.82 g/mol
LogP4.03
Rot. Bonds4

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

(E)-1-[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-one (PubChem CID 1477652) has the molecular formula C15H15ClN2OS and a molecular weight of 306.82 g/mol. Its IUPAC name is (E)-1-[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-one
PubChem CID1477652
Molecular FormulaC15H15ClN2OS
Molecular Weight306.82 g/mol
Exact Mass306.06
IUPAC Name(E)-1-[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-one
SMILESCc1nc(-c2ccccc2Cl)sc1C(=O)/C=C/N(C)C
InChIInChI=1S/C15H15ClN2OS/c1-10-14(13(19)8-9-18(2)3)20-15(17-10)11-6-4-5-7-12(11)16/h4-9H,1-3H3/b9-8+
InChIKeyIKLGZRMGCHJGFL-CMDGGOBGSA-N
XLogP4.03
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-1-[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-one (CID 1477652) is (E)-1-[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-one is Cc1nc(-c2ccccc2Cl)sc1C(=O)/C=C/N(C)C.
What is the InChIKey of (E)-1-[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is IKLGZRMGCHJGFL-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H15ClN2OS/c1-10-14(13(19)8-9-18(2)3)20-15(17-10)11-6-4-5-7-12(11)16/h4-9H,1-3H3/b9-8+.
What are the key properties of (E)-1-[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-one?
(E)-1-[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 306.82 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 1477652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).