2-(2-carbamimidoyl-1,3-thiazol-4-yl)acetic acid;hydrochloride

C6H8ClN3O2S — CID 140675778

IUPAC2-(2-carbamimidoyl-1,3-thiazol-4-yl)acetic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1nc(CC(=O)O)cs1
InChIInChI=1S/C6H7N3O2S.ClH/c7-5(8)6-9-3(2-12-6)1-4(10)11;/h2H,1H2,(H3,7,8)(H,10,11);1H
InChIKeyIIKBIRQZVCOPDJ-UHFFFAOYSA-N
MW221.67 g/mol
LogP0.48
Rot. Bonds3

About 2-(2-carbamimidoyl-1,3-thiazol-4-yl)acetic acid;hydrochloride

2-(2-carbamimidoyl-1,3-thiazol-4-yl)acetic acid;hydrochloride (PubChem CID 140675778) has the molecular formula C6H8ClN3O2S and a molecular weight of 221.67 g/mol. Its IUPAC name is 2-(2-carbamimidoyl-1,3-thiazol-4-yl)acetic acid;hydrochloride.

Molecular Properties

Compound Name2-(2-carbamimidoyl-1,3-thiazol-4-yl)acetic acid;hydrochloride
PubChem CID140675778
Molecular FormulaC6H8ClN3O2S
Molecular Weight221.67 g/mol
Exact Mass221.00
IUPAC Name2-(2-carbamimidoyl-1,3-thiazol-4-yl)acetic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1nc(CC(=O)O)cs1
InChIInChI=1S/C6H7N3O2S.ClH/c7-5(8)6-9-3(2-12-6)1-4(10)11;/h2H,1H2,(H3,7,8)(H,10,11);1H
InChIKeyIIKBIRQZVCOPDJ-UHFFFAOYSA-N
XLogP0.48
TPSA100.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.67
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-amino-1,3-thiazol-4-yl)acetic acid;hydrochloride
CID 13017673
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-4-yl]acetic acid
CID 66917505
acetic acid;ethyl 2-(2-carbamimidoyl-1,3-thiazol-4-yl)butanoate
CID 174714544
2-[2-[2-(3,5-dimethylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid
CID 9159485
2-[2-(1-amino-2-methylpropyl)-1,3-thiazol-4-yl]acetic acid;hydrochloride
CID 82548148
2-[2-(2-aminophenyl)-1,3-thiazol-4-yl]acetic acid;hydrochloride
CID 82548145
2-[2-(2-methylprop-2-enyl)-1,3-thiazol-4-yl]acetic acid
CID 82054960
2-(2-formamido-1,3-thiazol-4-yl)acetic acid;hydrochloride
CID 87949636
3-[2-[4-(4-carbamimidoylphenyl)phenyl]-1,3-thiazol-4-yl]propanoic acid
CID 19376363
2-[2-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]acetic acid
CID 59238394
2-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]acetic acid
CID 84779358
2-(5-carbamimidoylthiophen-2-yl)acetic acid
CID 21441146

Frequently Asked Questions

What is the IUPAC name of 2-(2-carbamimidoyl-1,3-thiazol-4-yl)acetic acid;hydrochloride?
The IUPAC name of 2-(2-carbamimidoyl-1,3-thiazol-4-yl)acetic acid;hydrochloride (CID 140675778) is 2-(2-carbamimidoyl-1,3-thiazol-4-yl)acetic acid;hydrochloride.
What is the SMILES notation for 2-(2-carbamimidoyl-1,3-thiazol-4-yl)acetic acid;hydrochloride?
The canonical SMILES for 2-(2-carbamimidoyl-1,3-thiazol-4-yl)acetic acid;hydrochloride is Cl.[H]/N=C(\N)c1nc(CC(=O)O)cs1.
What is the InChIKey of 2-(2-carbamimidoyl-1,3-thiazol-4-yl)acetic acid;hydrochloride?
The InChIKey is IIKBIRQZVCOPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O2S.ClH/c7-5(8)6-9-3(2-12-6)1-4(10)11;/h2H,1H2,(H3,7,8)(H,10,11);1H.
What are the key properties of 2-(2-carbamimidoyl-1,3-thiazol-4-yl)acetic acid;hydrochloride?
2-(2-carbamimidoyl-1,3-thiazol-4-yl)acetic acid;hydrochloride has a molecular weight of 221.67 g/mol, XLogP of 0.48, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carbamimidoyl-1,3-thiazol-4-yl)acetic acid;hydrochloride is sourced from PubChem (CID 140675778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).