(E)-3-[2-[2-(dimethylamino)ethyl]-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid

C13H20N2O2S — CID 82433094

IUPAC(E)-3-[2-[2-(dimethylamino)ethyl]-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCCCc1nc(CCN(C)C)sc1/C=C/C(=O)O
InChIInChI=1S/C13H20N2O2S/c1-4-5-10-11(6-7-13(16)17)18-12(14-10)8-9-15(2)3/h6-7H,4-5,8-9H2,1-3H3,(H,16,17)/b7-6+
InChIKeyKGHVEEPRPMFWTB-VOTSOKGWSA-N
MW268.38 g/mol
LogP2.30
Rot. Bonds7

About (E)-3-[2-[2-(dimethylamino)ethyl]-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid

(E)-3-[2-[2-(dimethylamino)ethyl]-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 82433094) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is (E)-3-[2-[2-(dimethylamino)ethyl]-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[2-(dimethylamino)ethyl]-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID82433094
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name(E)-3-[2-[2-(dimethylamino)ethyl]-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCCCc1nc(CCN(C)C)sc1/C=C/C(=O)O
InChIInChI=1S/C13H20N2O2S/c1-4-5-10-11(6-7-13(16)17)18-12(14-10)8-9-15(2)3/h6-7H,4-5,8-9H2,1-3H3,(H,16,17)/b7-6+
InChIKeyKGHVEEPRPMFWTB-VOTSOKGWSA-N
XLogP2.30
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.30
H-Bond Donors ≤ 51
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)-3-[2-[2-(dimethylamino)ethyl]-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[2-(dimethylamino)ethyl]-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid (CID 82433094) is (E)-3-[2-[2-(dimethylamino)ethyl]-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[2-(dimethylamino)ethyl]-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[2-(dimethylamino)ethyl]-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid is CCCc1nc(CCN(C)C)sc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-[2-(dimethylamino)ethyl]-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is KGHVEEPRPMFWTB-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-4-5-10-11(6-7-13(16)17)18-12(14-10)8-9-15(2)3/h6-7H,4-5,8-9H2,1-3H3,(H,16,17)/b7-6+.
What are the key properties of (E)-3-[2-[2-(dimethylamino)ethyl]-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[2-[2-(dimethylamino)ethyl]-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 268.38 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[2-(dimethylamino)ethyl]-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 82433094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).