methyl 4-[(2-imino-1,3-thiazolidin-3-yl)methyl]benzoate;hydrobromide

C12H15BrN2O2S — CID 18558732

IUPACmethyl 4-[(2-imino-1,3-thiazolidin-3-yl)methyl]benzoate;hydrobromide
SMILESBr.[H]/N=C1\SCCN1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C12H14N2O2S.BrH/c1-16-11(15)10-4-2-9(3-5-10)8-14-6-7-17-12(14)13;/h2-5,13H,6-8H2,1H3;1H/b13-12-;
InChIKeyNMIXWGIPVXWVRK-USGGBSEESA-N
MW331.24 g/mol
LogP2.53
Rot. Bonds3

About methyl 4-[(2-imino-1,3-thiazolidin-3-yl)methyl]benzoate;hydrobromide

methyl 4-[(2-imino-1,3-thiazolidin-3-yl)methyl]benzoate;hydrobromide (PubChem CID 18558732) has the molecular formula C12H15BrN2O2S and a molecular weight of 331.24 g/mol. Its IUPAC name is methyl 4-[(2-imino-1,3-thiazolidin-3-yl)methyl]benzoate;hydrobromide.

Molecular Properties

Compound Namemethyl 4-[(2-imino-1,3-thiazolidin-3-yl)methyl]benzoate;hydrobromide
PubChem CID18558732
Molecular FormulaC12H15BrN2O2S
Molecular Weight331.24 g/mol
Exact Mass330.00
IUPAC Namemethyl 4-[(2-imino-1,3-thiazolidin-3-yl)methyl]benzoate;hydrobromide
SMILESBr.[H]/N=C1\SCCN1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C12H14N2O2S.BrH/c1-16-11(15)10-4-2-9(3-5-10)8-14-6-7-17-12(14)13;/h2-5,13H,6-8H2,1H3;1H/b13-12-;
InChIKeyNMIXWGIPVXWVRK-USGGBSEESA-N
XLogP2.53
TPSA53.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(thiomorpholin-4-ylmethyl)benzoate
CID 10106210
methyl 4-[(2-imino-5-methylidene-4-oxo-1,3-thiazolidin-3-yl)methyl]benzoate
CID 163770907
methyl 4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzoate
CID 28942654
methyl 4-(2,3-dihydroindol-1-ylmethyl)benzoate
CID 6473082
methyl 4-[[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]methyl]benzoate
CID 18106696
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
methyl 4-(1,4-thiazepan-4-ylmethyl)benzoate
CID 61419246
methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592
methyl 4-[(4-ethenylpiperazin-1-yl)methyl]benzoate
CID 129109029
methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate
CID 79038440
methyl 4-[[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzoate
CID 124570084
methyl 4-[[[2-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxyacetyl]amino]methyl]benzoate
CID 8776705

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-imino-1,3-thiazolidin-3-yl)methyl]benzoate;hydrobromide?
The IUPAC name of methyl 4-[(2-imino-1,3-thiazolidin-3-yl)methyl]benzoate;hydrobromide (CID 18558732) is methyl 4-[(2-imino-1,3-thiazolidin-3-yl)methyl]benzoate;hydrobromide.
What is the SMILES notation for methyl 4-[(2-imino-1,3-thiazolidin-3-yl)methyl]benzoate;hydrobromide?
The canonical SMILES for methyl 4-[(2-imino-1,3-thiazolidin-3-yl)methyl]benzoate;hydrobromide is Br.[H]/N=C1\SCCN1Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(2-imino-1,3-thiazolidin-3-yl)methyl]benzoate;hydrobromide?
The InChIKey is NMIXWGIPVXWVRK-USGGBSEESA-N. The full InChI is InChI=1S/C12H14N2O2S.BrH/c1-16-11(15)10-4-2-9(3-5-10)8-14-6-7-17-12(14)13;/h2-5,13H,6-8H2,1H3;1H/b13-12-;.
What are the key properties of methyl 4-[(2-imino-1,3-thiazolidin-3-yl)methyl]benzoate;hydrobromide?
methyl 4-[(2-imino-1,3-thiazolidin-3-yl)methyl]benzoate;hydrobromide has a molecular weight of 331.24 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-imino-1,3-thiazolidin-3-yl)methyl]benzoate;hydrobromide is sourced from PubChem (CID 18558732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).