2-[4-(2-acetamido-1,3-thiazol-4-yl)phenyl]ethyliminomethylcarbamic acid

C15H16N4O3S — CID 87741097

IUPAC2-[4-(2-acetamido-1,3-thiazol-4-yl)phenyl]ethyliminomethylcarbamic acid
SMILESCC(=O)Nc1nc(-c2ccc(CC/N=C/NC(=O)O)cc2)cs1
InChIInChI=1S/C15H16N4O3S/c1-10(20)18-14-19-13(8-23-14)12-4-2-11(3-5-12)6-7-16-9-17-15(21)22/h2-5,8-9H,6-7H2,1H3,(H,16,17)(H,21,22)(H,18,19,20)
InChIKeyADBHWMXAOXYBNN-UHFFFAOYSA-N
MW332.39 g/mol
LogP2.61
Rot. Bonds6

About 2-[4-(2-acetamido-1,3-thiazol-4-yl)phenyl]ethyliminomethylcarbamic acid

2-[4-(2-acetamido-1,3-thiazol-4-yl)phenyl]ethyliminomethylcarbamic acid (PubChem CID 87741097) has the molecular formula C15H16N4O3S and a molecular weight of 332.39 g/mol. Its IUPAC name is 2-[4-(2-acetamido-1,3-thiazol-4-yl)phenyl]ethyliminomethylcarbamic acid.

Molecular Properties

Compound Name2-[4-(2-acetamido-1,3-thiazol-4-yl)phenyl]ethyliminomethylcarbamic acid
PubChem CID87741097
Molecular FormulaC15H16N4O3S
Molecular Weight332.39 g/mol
Exact Mass332.09
IUPAC Name2-[4-(2-acetamido-1,3-thiazol-4-yl)phenyl]ethyliminomethylcarbamic acid
SMILESCC(=O)Nc1nc(-c2ccc(CC/N=C/NC(=O)O)cc2)cs1
InChIInChI=1S/C15H16N4O3S/c1-10(20)18-14-19-13(8-23-14)12-4-2-11(3-5-12)6-7-16-9-17-15(21)22/h2-5,8-9H,6-7H2,1H3,(H,16,17)(H,21,22)(H,18,19,20)
InChIKeyADBHWMXAOXYBNN-UHFFFAOYSA-N
XLogP2.61
TPSA103.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[4-[3-(2-acetamido-1,3-thiazol-4-yl)propyl]phenyl]ethyliminomethylcarbamic acid
CID 87597745
2-[4-(2-acetamido-1,3-thiazol-4-yl)phenyl]sulfonylethyliminomethylcarbamic acid;carbamic acid
CID 87760195
N-[4-[4-(4-amino-3-oxobutyl)phenyl]-1,3-thiazol-2-yl]acetamide
CID 86616168
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]hexanamide
CID 55382237
[2-[4-(2-acetamido-1,3-thiazol-4-yl)phenyl]ethylamino] carbamate
CID 87993044
N-[4-[4-[(2S)-butan-2-yl]phenyl]-1,3-thiazol-2-yl]acetamide
CID 898173
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-aminoacetamide;hydrochloride
CID 119271984
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-methylbenzamide
CID 36531308
3-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 840341
S-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 3-(4-acetamidophenyl)propanethioate
CID 163270016
2-[1-[2-[[4-(4-butylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid
CID 17349285
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-4-methylthiadiazole-5-carboxamide
CID 112773417

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-acetamido-1,3-thiazol-4-yl)phenyl]ethyliminomethylcarbamic acid?
The IUPAC name of 2-[4-(2-acetamido-1,3-thiazol-4-yl)phenyl]ethyliminomethylcarbamic acid (CID 87741097) is 2-[4-(2-acetamido-1,3-thiazol-4-yl)phenyl]ethyliminomethylcarbamic acid.
What is the SMILES notation for 2-[4-(2-acetamido-1,3-thiazol-4-yl)phenyl]ethyliminomethylcarbamic acid?
The canonical SMILES for 2-[4-(2-acetamido-1,3-thiazol-4-yl)phenyl]ethyliminomethylcarbamic acid is CC(=O)Nc1nc(-c2ccc(CC/N=C/NC(=O)O)cc2)cs1.
What is the InChIKey of 2-[4-(2-acetamido-1,3-thiazol-4-yl)phenyl]ethyliminomethylcarbamic acid?
The InChIKey is ADBHWMXAOXYBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3S/c1-10(20)18-14-19-13(8-23-14)12-4-2-11(3-5-12)6-7-16-9-17-15(21)22/h2-5,8-9H,6-7H2,1H3,(H,16,17)(H,21,22)(H,18,19,20).
What are the key properties of 2-[4-(2-acetamido-1,3-thiazol-4-yl)phenyl]ethyliminomethylcarbamic acid?
2-[4-(2-acetamido-1,3-thiazol-4-yl)phenyl]ethyliminomethylcarbamic acid has a molecular weight of 332.39 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-acetamido-1,3-thiazol-4-yl)phenyl]ethyliminomethylcarbamic acid is sourced from PubChem (CID 87741097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).