[1-[3-[[4-[2-azido-2-(4-carboxy-1,3-thiazol-2-yl)-1-hydroxyethyl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]azanium chloride

C16H18ClN7O5S2 — CID 138857341

IUPAC[1-[3-[[4-[2-azido-2-(4-carboxy-1,3-thiazol-2-yl)-1-hydroxyethyl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]azanium chloride
SMILES[Cl-].[N-]=[N+]=NC(c1nc(C(=O)O)cs1)C(O)c1csc(CNC(=O)CC(=O)C2([NH3+])CC2)n1
InChIInChI=1S/C16H17N7O5S2.ClH/c17-16(1-2-16)9(24)3-10(25)19-4-11-20-7(5-29-11)13(26)12(22-23-18)14-21-8(6-30-14)15(27)28;/h5-6,12-13,26H,1-4,17H2,(H,19,25)(H,27,28);1H
InChIKeyDJAFDPQDUDSVKV-UHFFFAOYSA-N
MW487.95 g/mol
LogP-2.26
Rot. Bonds10

About [1-[3-[[4-[2-azido-2-(4-carboxy-1,3-thiazol-2-yl)-1-hydroxyethyl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]azanium chloride

[1-[3-[[4-[2-azido-2-(4-carboxy-1,3-thiazol-2-yl)-1-hydroxyethyl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]azanium chloride (PubChem CID 138857341) has the molecular formula C16H18ClN7O5S2 and a molecular weight of 487.95 g/mol. Its IUPAC name is [1-[3-[[4-[2-azido-2-(4-carboxy-1,3-thiazol-2-yl)-1-hydroxyethyl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]azanium chloride.

Molecular Properties

Compound Name[1-[3-[[4-[2-azido-2-(4-carboxy-1,3-thiazol-2-yl)-1-hydroxyethyl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]azanium chloride
PubChem CID138857341
Molecular FormulaC16H18ClN7O5S2
Molecular Weight487.95 g/mol
Exact Mass487.05
IUPAC Name[1-[3-[[4-[2-azido-2-(4-carboxy-1,3-thiazol-2-yl)-1-hydroxyethyl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]azanium chloride
SMILES[Cl-].[N-]=[N+]=NC(c1nc(C(=O)O)cs1)C(O)c1csc(CNC(=O)CC(=O)C2([NH3+])CC2)n1
InChIInChI=1S/C16H17N7O5S2.ClH/c17-16(1-2-16)9(24)3-10(25)19-4-11-20-7(5-29-11)13(26)12(22-23-18)14-21-8(6-30-14)15(27)28;/h5-6,12-13,26H,1-4,17H2,(H,19,25)(H,27,28);1H
InChIKeyDJAFDPQDUDSVKV-UHFFFAOYSA-N
XLogP-2.26
TPSA205.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.95
LogP ≤ 5-2.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [1-[3-[[4-[2-azido-2-(4-carboxy-1,3-thiazol-2-yl)-1-hydroxyethyl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]azanium chloride with MolForge

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Related Compounds

2-[(propylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380294
2-[[3-(ethylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379938
2-[[[2-[1-(methylamino)cyclohexyl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381478
2-[[(2-acetamidoacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380091
2-[(2-methylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379680
2-[(hexylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66378622
2-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381434
2-[(4,4,4-trifluorobutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379100
2-[[(1-methylcycloheptanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 120527099
2-[(3-ethylpentan-2-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380184
2-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380513
2-[2-oxo-2-(propylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 82154993

Frequently Asked Questions

What is the IUPAC name of [1-[3-[[4-[2-azido-2-(4-carboxy-1,3-thiazol-2-yl)-1-hydroxyethyl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]azanium chloride?
The IUPAC name of [1-[3-[[4-[2-azido-2-(4-carboxy-1,3-thiazol-2-yl)-1-hydroxyethyl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]azanium chloride (CID 138857341) is [1-[3-[[4-[2-azido-2-(4-carboxy-1,3-thiazol-2-yl)-1-hydroxyethyl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]azanium chloride.
What is the SMILES notation for [1-[3-[[4-[2-azido-2-(4-carboxy-1,3-thiazol-2-yl)-1-hydroxyethyl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]azanium chloride?
The canonical SMILES for [1-[3-[[4-[2-azido-2-(4-carboxy-1,3-thiazol-2-yl)-1-hydroxyethyl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]azanium chloride is [Cl-].[N-]=[N+]=NC(c1nc(C(=O)O)cs1)C(O)c1csc(CNC(=O)CC(=O)C2([NH3+])CC2)n1.
What is the InChIKey of [1-[3-[[4-[2-azido-2-(4-carboxy-1,3-thiazol-2-yl)-1-hydroxyethyl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]azanium chloride?
The InChIKey is DJAFDPQDUDSVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O5S2.ClH/c17-16(1-2-16)9(24)3-10(25)19-4-11-20-7(5-29-11)13(26)12(22-23-18)14-21-8(6-30-14)15(27)28;/h5-6,12-13,26H,1-4,17H2,(H,19,25)(H,27,28);1H.
What are the key properties of [1-[3-[[4-[2-azido-2-(4-carboxy-1,3-thiazol-2-yl)-1-hydroxyethyl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]azanium chloride?
[1-[3-[[4-[2-azido-2-(4-carboxy-1,3-thiazol-2-yl)-1-hydroxyethyl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]azanium chloride has a molecular weight of 487.95 g/mol, XLogP of -2.26, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[[4-[2-azido-2-(4-carboxy-1,3-thiazol-2-yl)-1-hydroxyethyl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]azanium chloride is sourced from PubChem (CID 138857341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).