N-[4-[[(2-chloroacetyl)amino]carbamoyl]-1,3-thiazol-2-yl]acetamide

C8H9ClN4O3S — CID 171354333

IUPACN-[4-[[(2-chloroacetyl)amino]carbamoyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C(=O)NNC(=O)CCl)cs1
InChIInChI=1S/C8H9ClN4O3S/c1-4(14)10-8-11-5(3-17-8)7(16)13-12-6(15)2-9/h3H,2H2,1H3,(H,12,15)(H,13,16)(H,10,11,14)
InChIKeyBSENRYIHZHMUBS-UHFFFAOYSA-N
MW276.71 g/mol
LogP0.10
Rot. Bonds3

About N-[4-[[(2-chloroacetyl)amino]carbamoyl]-1,3-thiazol-2-yl]acetamide

N-[4-[[(2-chloroacetyl)amino]carbamoyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 171354333) has the molecular formula C8H9ClN4O3S and a molecular weight of 276.71 g/mol. Its IUPAC name is N-[4-[[(2-chloroacetyl)amino]carbamoyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[[(2-chloroacetyl)amino]carbamoyl]-1,3-thiazol-2-yl]acetamide
PubChem CID171354333
Molecular FormulaC8H9ClN4O3S
Molecular Weight276.71 g/mol
Exact Mass276.01
IUPAC NameN-[4-[[(2-chloroacetyl)amino]carbamoyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C(=O)NNC(=O)CCl)cs1
InChIInChI=1S/C8H9ClN4O3S/c1-4(14)10-8-11-5(3-17-8)7(16)13-12-6(15)2-9/h3H,2H2,1H3,(H,12,15)(H,13,16)(H,10,11,14)
InChIKeyBSENRYIHZHMUBS-UHFFFAOYSA-N
XLogP0.10
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.71
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2-chloroacetyl)amino]carbamoyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[4-[[(2-chloroacetyl)amino]carbamoyl]-1,3-thiazol-2-yl]acetamide (CID 171354333) is N-[4-[[(2-chloroacetyl)amino]carbamoyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[[(2-chloroacetyl)amino]carbamoyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[[(2-chloroacetyl)amino]carbamoyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(C(=O)NNC(=O)CCl)cs1.
What is the InChIKey of N-[4-[[(2-chloroacetyl)amino]carbamoyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is BSENRYIHZHMUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4O3S/c1-4(14)10-8-11-5(3-17-8)7(16)13-12-6(15)2-9/h3H,2H2,1H3,(H,12,15)(H,13,16)(H,10,11,14).
What are the key properties of N-[4-[[(2-chloroacetyl)amino]carbamoyl]-1,3-thiazol-2-yl]acetamide?
N-[4-[[(2-chloroacetyl)amino]carbamoyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 276.71 g/mol, XLogP of 0.10, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2-chloroacetyl)amino]carbamoyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 171354333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).