2-[4-(2-acetamido-1,3-thiazol-4-yl)phenyl]sulfonylethyliminomethylcarbamic acid;carbamic acid

C16H19N5O7S2 — CID 87760195

IUPAC2-[4-(2-acetamido-1,3-thiazol-4-yl)phenyl]sulfonylethyliminomethylcarbamic acid;carbamic acid
SMILESCC(=O)Nc1nc(-c2ccc(S(=O)(=O)CC/N=C/NC(=O)O)cc2)cs1.NC(=O)O
InChIInChI=1S/C15H16N4O5S2.CH3NO2/c1-10(20)18-14-19-13(8-25-14)11-2-4-12(5-3-11)26(23,24)7-6-16-9-17-15(21)22;2-1(3)4/h2-5,8-9H,6-7H2,1H3,(H,16,17)(H,21,22)(H,18,19,20);2H2,(H,3,4)
InChIKeyFOYATAXAFRLVAZ-UHFFFAOYSA-N
MW457.49 g/mol
LogP1.46
Rot. Bonds7

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

2-[4-(2-acetamido-1,3-thiazol-4-yl)phenyl]sulfonylethyliminomethylcarbamic acid;carbamic acid (PubChem CID 87760195) has the molecular formula C16H19N5O7S2 and a molecular weight of 457.49 g/mol. Its IUPAC name is 2-[4-(2-acetamido-1,3-thiazol-4-yl)phenyl]sulfonylethyliminomethylcarbamic acid;carbamic acid.

Molecular Properties

Compound Name2-[4-(2-acetamido-1,3-thiazol-4-yl)phenyl]sulfonylethyliminomethylcarbamic acid;carbamic acid
PubChem CID87760195
Molecular FormulaC16H19N5O7S2
Molecular Weight457.49 g/mol
Exact Mass457.07
IUPAC Name2-[4-(2-acetamido-1,3-thiazol-4-yl)phenyl]sulfonylethyliminomethylcarbamic acid;carbamic acid
SMILESCC(=O)Nc1nc(-c2ccc(S(=O)(=O)CC/N=C/NC(=O)O)cc2)cs1.NC(=O)O
InChIInChI=1S/C15H16N4O5S2.CH3NO2/c1-10(20)18-14-19-13(8-25-14)11-2-4-12(5-3-11)26(23,24)7-6-16-9-17-15(21)22;2-1(3)4/h2-5,8-9H,6-7H2,1H3,(H,16,17)(H,21,22)(H,18,19,20);2H2,(H,3,4)
InChIKeyFOYATAXAFRLVAZ-UHFFFAOYSA-N
XLogP1.46
TPSA201.14 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 51.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-(2-acetamido-1,3-thiazol-4-yl)phenyl]ethyliminomethylcarbamic acid
CID 87741097
2-[4-[3-(2-acetamido-1,3-thiazol-4-yl)propyl]phenyl]ethyliminomethylcarbamic acid
CID 87597745
3-(benzenesulfonyl)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]propanamide
CID 41235081
3-(benzenesulfonyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]propanamide
CID 7202561
3-(4-chlorophenyl)sulfonyl-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]propanamide
CID 44994731
3-(benzenesulfonyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 41235089
4-(4-methoxyphenyl)sulfonyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)butanamide
CID 41087352
2-(4-chlorophenyl)sulfonyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 7543926
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-(4-methoxyphenyl)sulfonylbutanamide
CID 41273735
methyl 4-[2-[4-(4-fluorophenyl)sulfonylbutanoylamino]-1,3-thiazol-4-yl]benzoate
CID 41274445
4-(benzenesulfonyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]butanamide
CID 41273043
4-(4-methylphenyl)sulfonyl-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]butanamide
CID 41273352

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-acetamido-1,3-thiazol-4-yl)phenyl]sulfonylethyliminomethylcarbamic acid;carbamic acid?
The IUPAC name of 2-[4-(2-acetamido-1,3-thiazol-4-yl)phenyl]sulfonylethyliminomethylcarbamic acid;carbamic acid (CID 87760195) is 2-[4-(2-acetamido-1,3-thiazol-4-yl)phenyl]sulfonylethyliminomethylcarbamic acid;carbamic acid.
What is the SMILES notation for 2-[4-(2-acetamido-1,3-thiazol-4-yl)phenyl]sulfonylethyliminomethylcarbamic acid;carbamic acid?
The canonical SMILES for 2-[4-(2-acetamido-1,3-thiazol-4-yl)phenyl]sulfonylethyliminomethylcarbamic acid;carbamic acid is CC(=O)Nc1nc(-c2ccc(S(=O)(=O)CC/N=C/NC(=O)O)cc2)cs1.NC(=O)O.
What is the InChIKey of 2-[4-(2-acetamido-1,3-thiazol-4-yl)phenyl]sulfonylethyliminomethylcarbamic acid;carbamic acid?
The InChIKey is FOYATAXAFRLVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O5S2.CH3NO2/c1-10(20)18-14-19-13(8-25-14)11-2-4-12(5-3-11)26(23,24)7-6-16-9-17-15(21)22;2-1(3)4/h2-5,8-9H,6-7H2,1H3,(H,16,17)(H,21,22)(H,18,19,20);2H2,(H,3,4).
What are the key properties of 2-[4-(2-acetamido-1,3-thiazol-4-yl)phenyl]sulfonylethyliminomethylcarbamic acid;carbamic acid?
2-[4-(2-acetamido-1,3-thiazol-4-yl)phenyl]sulfonylethyliminomethylcarbamic acid;carbamic acid has a molecular weight of 457.49 g/mol, XLogP of 1.46, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-acetamido-1,3-thiazol-4-yl)phenyl]sulfonylethyliminomethylcarbamic acid;carbamic acid is sourced from PubChem (CID 87760195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).