benzyl 2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]acetate

C14H14N2O3S2 — CID 5329662

IUPACbenzyl 2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]acetate
SMILESCC(=O)Nc1ncc(SCC(=O)OCc2ccccc2)s1
InChIInChI=1S/C14H14N2O3S2/c1-10(17)16-14-15-7-13(21-14)20-9-12(18)19-8-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3,(H,15,16,17)
InChIKeyGAKLEBKRWOEHHI-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.94
Rot. Bonds6

About benzyl 2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]acetate

benzyl 2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]acetate (PubChem CID 5329662) has the molecular formula C14H14N2O3S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is benzyl 2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]acetate
PubChem CID5329662
Molecular FormulaC14H14N2O3S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC Namebenzyl 2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]acetate
SMILESCC(=O)Nc1ncc(SCC(=O)OCc2ccccc2)s1
InChIInChI=1S/C14H14N2O3S2/c1-10(17)16-14-15-7-13(21-14)20-9-12(18)19-8-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3,(H,15,16,17)
InChIKeyGAKLEBKRWOEHHI-UHFFFAOYSA-N
XLogP2.94
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-Amino-5-thio-substituted thiazole 69
CID 5329705
Methyl 2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]-2-phenylacetate
CID 5329711
Acetic acid phenyl-(thiazol-2-ylcarbamoyl)-methyl ester
CID 2930812
benzyl N-(1,3-thiazol-2-yl)carbamate
CID 5113639
2-Oxo-2-(1,3-thiazol-2-ylamino)ethyl 3-methylbenzoate
CID 888798
2-Amino-5-thio-substituted thiazole 10
CID 5329681
Ethyl 2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylbenzoate
CID 155514773
2-Thiazolecarbamic acid, 4,5-bis(chloromercuri)-, benzyl ester
CID 116433
2-Phenylethyl 4-oxo-4-(1,3-thiazol-2-ylamino)butanoate
CID 3163597
2-benzhydryloxy-N-(1,3-thiazol-2-yl)acetamide
CID 39910521
benzyl N-(5-fluoro-1,3-thiazol-2-yl)carbamate
CID 53376984
2-[[2-[5-[[4-Fluoro-2-(trifluoromethyl)phenyl]methoxy]pentanoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 88409614

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]acetate?
The IUPAC name of benzyl 2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]acetate (CID 5329662) is benzyl 2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]acetate.
What is the SMILES notation for benzyl 2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]acetate?
The canonical SMILES for benzyl 2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]acetate is CC(=O)Nc1ncc(SCC(=O)OCc2ccccc2)s1.
What is the InChIKey of benzyl 2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]acetate?
The InChIKey is GAKLEBKRWOEHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S2/c1-10(17)16-14-15-7-13(21-14)20-9-12(18)19-8-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3,(H,15,16,17).
What are the key properties of benzyl 2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]acetate?
benzyl 2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]acetate has a molecular weight of 322.41 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]acetate is sourced from PubChem (CID 5329662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).