(E)-N-[1-(hydroxymethyl)cyclopropyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide

C11H14N2O2S — CID 115877565

IUPAC(E)-N-[1-(hydroxymethyl)cyclopropyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCc1nc(/C=C/C(=O)NC2(CO)CC2)cs1
InChIInChI=1S/C11H14N2O2S/c1-8-12-9(6-16-8)2-3-10(15)13-11(7-14)4-5-11/h2-3,6,14H,4-5,7H2,1H3,(H,13,15)/b3-2+
InChIKeyKZTISJAYBDDUEC-NSCUHMNNSA-N
MW238.31 g/mol
LogP1.11
Rot. Bonds4

About (E)-N-[1-(hydroxymethyl)cyclopropyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide

(E)-N-[1-(hydroxymethyl)cyclopropyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (PubChem CID 115877565) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is (E)-N-[1-(hydroxymethyl)cyclopropyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(hydroxymethyl)cyclopropyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
PubChem CID115877565
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name(E)-N-[1-(hydroxymethyl)cyclopropyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCc1nc(/C=C/C(=O)NC2(CO)CC2)cs1
InChIInChI=1S/C11H14N2O2S/c1-8-12-9(6-16-8)2-3-10(15)13-11(7-14)4-5-11/h2-3,6,14H,4-5,7H2,1H3,(H,13,15)/b3-2+
InChIKeyKZTISJAYBDDUEC-NSCUHMNNSA-N
XLogP1.11
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[1-(hydroxymethyl)cyclopentyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 62519485
N-[1-(hydroxymethyl)cyclopentyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 76945820
2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]cyclobutyl]acetic acid
CID 79845296
4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]oxane-4-carboxylic acid
CID 115291414
(E)-N-hydroxy-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 131237074
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-propan-2-ylprop-2-enamide
CID 47140362
(E)-N-[(4-hydroxyoxan-4-yl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 79039607
(2R)-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]butanoic acid
CID 79022664
(E)-N-(5-hydroxypentyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 107319083
N-[(3-methyloxetan-3-yl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 78957051
N-[(3-hydroxythiolan-3-yl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 111597339
methyl 3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 57148702

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(hydroxymethyl)cyclopropyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[1-(hydroxymethyl)cyclopropyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (CID 115877565) is (E)-N-[1-(hydroxymethyl)cyclopropyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-(hydroxymethyl)cyclopropyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-(hydroxymethyl)cyclopropyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is Cc1nc(/C=C/C(=O)NC2(CO)CC2)cs1.
What is the InChIKey of (E)-N-[1-(hydroxymethyl)cyclopropyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The InChIKey is KZTISJAYBDDUEC-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-8-12-9(6-16-8)2-3-10(15)13-11(7-14)4-5-11/h2-3,6,14H,4-5,7H2,1H3,(H,13,15)/b3-2+.
What are the key properties of (E)-N-[1-(hydroxymethyl)cyclopropyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
(E)-N-[1-(hydroxymethyl)cyclopropyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide has a molecular weight of 238.31 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(hydroxymethyl)cyclopropyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is sourced from PubChem (CID 115877565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).