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

C18H22N4O3S — CID 87597745

IUPAC2-[4-[3-(2-acetamido-1,3-thiazol-4-yl)propyl]phenyl]ethyliminomethylcarbamic acid
SMILESCC(=O)Nc1nc(CCCc2ccc(CC/N=C/NC(=O)O)cc2)cs1
InChIInChI=1S/C18H22N4O3S/c1-13(23)21-17-22-16(11-26-17)4-2-3-14-5-7-15(8-6-14)9-10-19-12-20-18(24)25/h5-8,11-12H,2-4,9-10H2,1H3,(H,19,20)(H,24,25)(H,21,22,23)
InChIKeyRBCZUIIBHGDJKE-UHFFFAOYSA-N
MW374.47 g/mol
LogP3.12
Rot. Bonds9

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

2-[4-[3-(2-acetamido-1,3-thiazol-4-yl)propyl]phenyl]ethyliminomethylcarbamic acid (PubChem CID 87597745) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 2-[4-[3-(2-acetamido-1,3-thiazol-4-yl)propyl]phenyl]ethyliminomethylcarbamic acid.

Molecular Properties

Compound Name2-[4-[3-(2-acetamido-1,3-thiazol-4-yl)propyl]phenyl]ethyliminomethylcarbamic acid
PubChem CID87597745
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name2-[4-[3-(2-acetamido-1,3-thiazol-4-yl)propyl]phenyl]ethyliminomethylcarbamic acid
SMILESCC(=O)Nc1nc(CCCc2ccc(CC/N=C/NC(=O)O)cc2)cs1
InChIInChI=1S/C18H22N4O3S/c1-13(23)21-17-22-16(11-26-17)4-2-3-14-5-7-15(8-6-14)9-10-19-12-20-18(24)25/h5-8,11-12H,2-4,9-10H2,1H3,(H,19,20)(H,24,25)(H,21,22,23)
InChIKeyRBCZUIIBHGDJKE-UHFFFAOYSA-N
XLogP3.12
TPSA103.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 53.12
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-(2-acetamido-1,3-thiazol-4-yl)phenyl]ethyliminomethylcarbamic acid
CID 87741097
[[4-[3-(2-acetamido-1,3-thiazol-4-yl)propyl]anilino]-(carboxyamino)methyl]carbamic acid
CID 87597071
4-(2-acetamido-1,3-thiazol-4-yl)butanoic acid
CID 80656385
N-[4-[2-[4-[2-(diaminomethylideneamino)ethylamino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 59004582
[[3-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]propylamino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid
CID 87853692
2-[4-(2-acetamido-1,3-thiazol-4-yl)phenyl]sulfonylethyliminomethylcarbamic acid;carbamic acid
CID 87760195
N-[4-[2-[4-(2,2,3,4,4-pentamethylpentan-3-yl)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 173162018
N-[4-[2-[4-(2-hydrazinylideneethylamino)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 87797084
N-[4-[2-[4-[[amino(dimethylamino)methylidene]amino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 71525142
N-[4-[2-[4-[2-(aminohydrazinylidene)ethylamino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 87985696
4-[2-[[(Z)-2-methylpent-2-enoyl]amino]-1,3-thiazol-4-yl]butanoic acid
CID 80655533
N-[4-[2-[4-[2-[amino(carbamoyl)amino]ethyl]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 87182634

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-acetamido-1,3-thiazol-4-yl)propyl]phenyl]ethyliminomethylcarbamic acid?
The IUPAC name of 2-[4-[3-(2-acetamido-1,3-thiazol-4-yl)propyl]phenyl]ethyliminomethylcarbamic acid (CID 87597745) is 2-[4-[3-(2-acetamido-1,3-thiazol-4-yl)propyl]phenyl]ethyliminomethylcarbamic acid.
What is the SMILES notation for 2-[4-[3-(2-acetamido-1,3-thiazol-4-yl)propyl]phenyl]ethyliminomethylcarbamic acid?
The canonical SMILES for 2-[4-[3-(2-acetamido-1,3-thiazol-4-yl)propyl]phenyl]ethyliminomethylcarbamic acid is CC(=O)Nc1nc(CCCc2ccc(CC/N=C/NC(=O)O)cc2)cs1.
What is the InChIKey of 2-[4-[3-(2-acetamido-1,3-thiazol-4-yl)propyl]phenyl]ethyliminomethylcarbamic acid?
The InChIKey is RBCZUIIBHGDJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-13(23)21-17-22-16(11-26-17)4-2-3-14-5-7-15(8-6-14)9-10-19-12-20-18(24)25/h5-8,11-12H,2-4,9-10H2,1H3,(H,19,20)(H,24,25)(H,21,22,23).
What are the key properties of 2-[4-[3-(2-acetamido-1,3-thiazol-4-yl)propyl]phenyl]ethyliminomethylcarbamic acid?
2-[4-[3-(2-acetamido-1,3-thiazol-4-yl)propyl]phenyl]ethyliminomethylcarbamic acid has a molecular weight of 374.47 g/mol, XLogP of 3.12, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-acetamido-1,3-thiazol-4-yl)propyl]phenyl]ethyliminomethylcarbamic acid is sourced from PubChem (CID 87597745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).