(E)-3-(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)prop-2-enamide

C10H12ClN3OS — CID 170876912

IUPAC(E)-3-(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)prop-2-enamide
SMILESNC(=O)/C=C/c1sc(N2CCCC2)nc1Cl
InChIInChI=1S/C10H12ClN3OS/c11-9-7(3-4-8(12)15)16-10(13-9)14-5-1-2-6-14/h3-4H,1-2,5-6H2,(H2,12,15)/b4-3+
InChIKeyXWRPCPVQWGEDRU-ONEGZZNKSA-N
MW257.75 g/mol
LogP1.90
Rot. Bonds3

About (E)-3-(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)prop-2-enamide

(E)-3-(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)prop-2-enamide (PubChem CID 170876912) has the molecular formula C10H12ClN3OS and a molecular weight of 257.75 g/mol. Its IUPAC name is (E)-3-(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)prop-2-enamide
PubChem CID170876912
Molecular FormulaC10H12ClN3OS
Molecular Weight257.75 g/mol
Exact Mass257.04
IUPAC Name(E)-3-(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)prop-2-enamide
SMILESNC(=O)/C=C/c1sc(N2CCCC2)nc1Cl
InChIInChI=1S/C10H12ClN3OS/c11-9-7(3-4-8(12)15)16-10(13-9)14-5-1-2-6-14/h3-4H,1-2,5-6H2,(H2,12,15)/b4-3+
InChIKeyXWRPCPVQWGEDRU-ONEGZZNKSA-N
XLogP1.90
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.75
LogP ≤ 51.90
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-(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)prop-2-enamide (CID 170876912) is (E)-3-(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)prop-2-enamide is NC(=O)/C=C/c1sc(N2CCCC2)nc1Cl.
What is the InChIKey of (E)-3-(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)prop-2-enamide?
The InChIKey is XWRPCPVQWGEDRU-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H12ClN3OS/c11-9-7(3-4-8(12)15)16-10(13-9)14-5-1-2-6-14/h3-4H,1-2,5-6H2,(H2,12,15)/b4-3+.
What are the key properties of (E)-3-(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)prop-2-enamide?
(E)-3-(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)prop-2-enamide has a molecular weight of 257.75 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 170876912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).