[4-[[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate

C21H19N3O4S — CID 108739741

IUPAC[4-[[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)NCc1ccc(-c2csc(NC(=O)c3ccc(OC(C)=O)cc3)n2)cc1
InChIInChI=1S/C21H19N3O4S/c1-13(25)22-11-15-3-5-16(6-4-15)19-12-29-21(23-19)24-20(27)17-7-9-18(10-8-17)28-14(2)26/h3-10,12H,11H2,1-2H3,(H,22,25)(H,23,24,27)
InChIKeyMGUSJJSDHURLLD-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.62
Rot. Bonds6

About [4-[[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate

[4-[[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate (PubChem CID 108739741) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is [4-[[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate
PubChem CID108739741
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name[4-[[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)NCc1ccc(-c2csc(NC(=O)c3ccc(OC(C)=O)cc3)n2)cc1
InChIInChI=1S/C21H19N3O4S/c1-13(25)22-11-15-3-5-16(6-4-15)19-12-29-21(23-19)24-20(27)17-7-9-18(10-8-17)28-14(2)26/h3-10,12H,11H2,1-2H3,(H,22,25)(H,23,24,27)
InChIKeyMGUSJJSDHURLLD-UHFFFAOYSA-N
XLogP3.62
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-(acetamidomethyl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 46820023
4-(acetamidomethyl)-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]benzamide
CID 46629026
N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-4-chlorobenzamide
CID 42568023
N-[2-[[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-chlorobenzamide
CID 108762417
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-4-[4-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]benzamide
CID 5212539
ethyl N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]carbamate
CID 108739772
N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-2-phenylacetamide
CID 108762419
4-(acetamidomethyl)-N-(4-acetyl-1,3-thiazol-2-yl)benzamide
CID 43033822
N-[[4-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]phenyl]methyl]acetamide
CID 9343440
N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide
CID 108762412
N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-3-(4-methylphenoxy)propanamide
CID 31893475
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(methylsulfonylmethyl)benzamide
CID 4785270

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate?
The IUPAC name of [4-[[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate (CID 108739741) is [4-[[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [4-[[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate?
The canonical SMILES for [4-[[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate is CC(=O)NCc1ccc(-c2csc(NC(=O)c3ccc(OC(C)=O)cc3)n2)cc1.
What is the InChIKey of [4-[[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate?
The InChIKey is MGUSJJSDHURLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-13(25)22-11-15-3-5-16(6-4-15)19-12-29-21(23-19)24-20(27)17-7-9-18(10-8-17)28-14(2)26/h3-10,12H,11H2,1-2H3,(H,22,25)(H,23,24,27).
What are the key properties of [4-[[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate?
[4-[[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate has a molecular weight of 409.47 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 108739741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).