(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide

C14H20N2O3S2 — CID 75407883

IUPAC(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
SMILESCC(C)(C)c1ncc(/C=C/C(=O)NC2CCS(=O)(=O)C2)s1
InChIInChI=1S/C14H20N2O3S2/c1-14(2,3)13-15-8-11(20-13)4-5-12(17)16-10-6-7-21(18,19)9-10/h4-5,8,10H,6-7,9H2,1-3H3,(H,16,17)/b5-4+
InChIKeyJXZJJYQEJFWBQH-SNAWJCMRSA-N
MW328.46 g/mol
LogP1.76
Rot. Bonds3

About (E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide

(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide (PubChem CID 75407883) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is (E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
PubChem CID75407883
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Name(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
SMILESCC(C)(C)c1ncc(/C=C/C(=O)NC2CCS(=O)(=O)C2)s1
InChIInChI=1S/C14H20N2O3S2/c1-14(2,3)13-15-8-11(20-13)4-5-12(17)16-10-6-7-21(18,19)9-10/h4-5,8,10H,6-7,9H2,1-3H3,(H,16,17)/b5-4+
InChIKeyJXZJJYQEJFWBQH-SNAWJCMRSA-N
XLogP1.76
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 51.76
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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Related Compounds

(E)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 7064383
N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide
CID 3126681
(E)-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 42945686
3-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 47120345
3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 3108456
(E)-3-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 42890222
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1,1-dioxothian-3-amine
CID 63921924
(E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 5334713
3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(4-hydroxy-2-methylpentyl)prop-2-enamide
CID 111470305
3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 75831174
(E)-3-(1,3-benzoxazol-2-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide
CID 38833129
(E)-N-(1,1-dioxothiolan-3-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
CID 17466276

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The IUPAC name of (E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide (CID 75407883) is (E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide is CC(C)(C)c1ncc(/C=C/C(=O)NC2CCS(=O)(=O)C2)s1.
What is the InChIKey of (E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The InChIKey is JXZJJYQEJFWBQH-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c1-14(2,3)13-15-8-11(20-13)4-5-12(17)16-10-6-7-21(18,19)9-10/h4-5,8,10H,6-7,9H2,1-3H3,(H,16,17)/b5-4+.
What are the key properties of (E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide has a molecular weight of 328.46 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide is sourced from PubChem (CID 75407883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).