2-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide

C13H14N4O3S — CID 106383084

IUPAC2-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide
SMILESN/C(=N/O)c1ccc(CC(=O)NCc2csc(=O)[nH]2)cc1
InChIInChI=1S/C13H14N4O3S/c14-12(17-20)9-3-1-8(2-4-9)5-11(18)15-6-10-7-21-13(19)16-10/h1-4,7,20H,5-6H2,(H2,14,17)(H,15,18)(H,16,19)
InChIKeyDLKVMSRPDUMHAY-UHFFFAOYSA-N
MW306.35 g/mol
LogP0.39
Rot. Bonds5

About 2-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide

2-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide (PubChem CID 106383084) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 2-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide
PubChem CID106383084
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name2-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide
SMILESN/C(=N/O)c1ccc(CC(=O)NCc2csc(=O)[nH]2)cc1
InChIInChI=1S/C13H14N4O3S/c14-12(17-20)9-3-1-8(2-4-9)5-11(18)15-6-10-7-21-13(19)16-10/h1-4,7,20H,5-6H2,(H2,14,17)(H,15,18)(H,16,19)
InChIKeyDLKVMSRPDUMHAY-UHFFFAOYSA-N
XLogP0.39
TPSA120.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxyphenyl)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide
CID 103775150
2-(1H-indol-3-yl)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide
CID 103775067
2-(4-carbamothioylphenoxy)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide
CID 106381452
N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]propanamide
CID 103775054
4-bromo-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide
CID 103775053
4-(methylamino)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide
CID 106383401
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 77001198
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(2-methoxyethyl)acetamide
CID 77001315
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]butanamide
CID 114181747
3-carbamothioyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide
CID 106381453
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 77000863
2,3-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-1H-indole-5-carboxamide
CID 103775042

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide?
The IUPAC name of 2-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide (CID 106383084) is 2-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide is N/C(=N/O)c1ccc(CC(=O)NCc2csc(=O)[nH]2)cc1.
What is the InChIKey of 2-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide?
The InChIKey is DLKVMSRPDUMHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c14-12(17-20)9-3-1-8(2-4-9)5-11(18)15-6-10-7-21-13(19)16-10/h1-4,7,20H,5-6H2,(H2,14,17)(H,15,18)(H,16,19).
What are the key properties of 2-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide?
2-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide has a molecular weight of 306.35 g/mol, XLogP of 0.39, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide is sourced from PubChem (CID 106383084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).