2-[2-[2-(butylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid

C12H17N3O4S2 — CID 45395772

IUPAC2-[2-[2-(butylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
SMILESCCCCNC(=O)NC(=O)CSc1nc(CC(=O)O)cs1
InChIInChI=1S/C12H17N3O4S2/c1-2-3-4-13-11(19)15-9(16)7-21-12-14-8(6-20-12)5-10(17)18/h6H,2-5,7H2,1H3,(H,17,18)(H2,13,15,16,19)
InChIKeyCXEFEUPKJVRGBO-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.49
Rot. Bonds8

About 2-[2-[2-(butylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid

2-[2-[2-(butylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid (PubChem CID 45395772) has the molecular formula C12H17N3O4S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-[2-[2-(butylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(butylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
PubChem CID45395772
Molecular FormulaC12H17N3O4S2
Molecular Weight331.42 g/mol
Exact Mass331.07
IUPAC Name2-[2-[2-(butylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
SMILESCCCCNC(=O)NC(=O)CSc1nc(CC(=O)O)cs1
InChIInChI=1S/C12H17N3O4S2/c1-2-3-4-13-11(19)15-9(16)7-21-12-14-8(6-20-12)5-10(17)18/h6H,2-5,7H2,1H3,(H,17,18)(H2,13,15,16,19)
InChIKeyCXEFEUPKJVRGBO-UHFFFAOYSA-N
XLogP1.49
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 45395473
2-[2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 45395373
2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-pentylacetamide
CID 16898725
2-[2-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 60708806
N-butyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide
CID 16899799
2-[(4-hexyl-1,3-thiazol-2-yl)sulfanyl]acetic acid
CID 102626094
N-hexyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 47115851
2-[2-(3-chloro-2-methylprop-2-enyl)sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 106436708
2-[2-[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 60708935
2-[2-(2-ethyl-2-hydroxybutyl)sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 114491433
ethyl 2-[2-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 3585242
N-(butylcarbamoyl)-2-(3,4-dimethylphenyl)sulfanylacetamide
CID 8787700

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(butylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[2-(butylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid (CID 45395772) is 2-[2-[2-(butylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-(butylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[2-(butylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid is CCCCNC(=O)NC(=O)CSc1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-[2-(butylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid?
The InChIKey is CXEFEUPKJVRGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S2/c1-2-3-4-13-11(19)15-9(16)7-21-12-14-8(6-20-12)5-10(17)18/h6H,2-5,7H2,1H3,(H,17,18)(H2,13,15,16,19).
What are the key properties of 2-[2-[2-(butylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid?
2-[2-[2-(butylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid has a molecular weight of 331.42 g/mol, XLogP of 1.49, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(butylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 45395772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).