(Z)-2-[(3-ethyl-1,2-thiazol-5-yl)-hydroxymethyl]-3-(methylamino)prop-2-enimidoyl bromide

C10H14BrN3OS — CID 166836556

IUPAC(Z)-2-[(3-ethyl-1,2-thiazol-5-yl)-hydroxymethyl]-3-(methylamino)prop-2-enimidoyl bromide
SMILES[H]/N=C(Br)/C(=C\NC)C(O)c1cc(CC)ns1
InChIInChI=1S/C10H14BrN3OS/c1-3-6-4-8(16-14-6)9(15)7(5-13-2)10(11)12/h4-5,9,12-13,15H,3H2,1-2H3/b7-5-,12-10-
InChIKeyPEZIFBQYZCEQKM-PSVOIDRLSA-N
MW304.21 g/mol
LogP2.21
Rot. Bonds5

About (Z)-2-[(3-ethyl-1,2-thiazol-5-yl)-hydroxymethyl]-3-(methylamino)prop-2-enimidoyl bromide

(Z)-2-[(3-ethyl-1,2-thiazol-5-yl)-hydroxymethyl]-3-(methylamino)prop-2-enimidoyl bromide (PubChem CID 166836556) has the molecular formula C10H14BrN3OS and a molecular weight of 304.21 g/mol. Its IUPAC name is (Z)-2-[(3-ethyl-1,2-thiazol-5-yl)-hydroxymethyl]-3-(methylamino)prop-2-enimidoyl bromide.

Molecular Properties

Compound Name(Z)-2-[(3-ethyl-1,2-thiazol-5-yl)-hydroxymethyl]-3-(methylamino)prop-2-enimidoyl bromide
PubChem CID166836556
Molecular FormulaC10H14BrN3OS
Molecular Weight304.21 g/mol
Exact Mass303.00
IUPAC Name(Z)-2-[(3-ethyl-1,2-thiazol-5-yl)-hydroxymethyl]-3-(methylamino)prop-2-enimidoyl bromide
SMILES[H]/N=C(Br)/C(=C\NC)C(O)c1cc(CC)ns1
InChIInChI=1S/C10H14BrN3OS/c1-3-6-4-8(16-14-6)9(15)7(5-13-2)10(11)12/h4-5,9,12-13,15H,3H2,1-2H3/b7-5-,12-10-
InChIKeyPEZIFBQYZCEQKM-PSVOIDRLSA-N
XLogP2.21
TPSA69.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(3-ethyl-1,2-thiazol-5-yl)-hydroxymethyl]-3-(methylamino)prop-2-enimidoyl bromide?
The IUPAC name of (Z)-2-[(3-ethyl-1,2-thiazol-5-yl)-hydroxymethyl]-3-(methylamino)prop-2-enimidoyl bromide (CID 166836556) is (Z)-2-[(3-ethyl-1,2-thiazol-5-yl)-hydroxymethyl]-3-(methylamino)prop-2-enimidoyl bromide.
What is the SMILES notation for (Z)-2-[(3-ethyl-1,2-thiazol-5-yl)-hydroxymethyl]-3-(methylamino)prop-2-enimidoyl bromide?
The canonical SMILES for (Z)-2-[(3-ethyl-1,2-thiazol-5-yl)-hydroxymethyl]-3-(methylamino)prop-2-enimidoyl bromide is [H]/N=C(Br)/C(=C\NC)C(O)c1cc(CC)ns1.
What is the InChIKey of (Z)-2-[(3-ethyl-1,2-thiazol-5-yl)-hydroxymethyl]-3-(methylamino)prop-2-enimidoyl bromide?
The InChIKey is PEZIFBQYZCEQKM-PSVOIDRLSA-N. The full InChI is InChI=1S/C10H14BrN3OS/c1-3-6-4-8(16-14-6)9(15)7(5-13-2)10(11)12/h4-5,9,12-13,15H,3H2,1-2H3/b7-5-,12-10-.
What are the key properties of (Z)-2-[(3-ethyl-1,2-thiazol-5-yl)-hydroxymethyl]-3-(methylamino)prop-2-enimidoyl bromide?
(Z)-2-[(3-ethyl-1,2-thiazol-5-yl)-hydroxymethyl]-3-(methylamino)prop-2-enimidoyl bromide has a molecular weight of 304.21 g/mol, XLogP of 2.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(3-ethyl-1,2-thiazol-5-yl)-hydroxymethyl]-3-(methylamino)prop-2-enimidoyl bromide is sourced from PubChem (CID 166836556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).