2-[2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid

C11H15N3O4S2 — CID 45395473

IUPAC2-[2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
SMILESCCCNC(=O)NC(=O)CSc1nc(CC(=O)O)cs1
InChIInChI=1S/C11H15N3O4S2/c1-2-3-12-10(18)14-8(15)6-20-11-13-7(5-19-11)4-9(16)17/h5H,2-4,6H2,1H3,(H,16,17)(H2,12,14,15,18)
InChIKeyFWBYRCBXSLEWQG-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.10
Rot. Bonds7

About 2-[2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid

2-[2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid (PubChem CID 45395473) has the molecular formula C11H15N3O4S2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-[2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
PubChem CID45395473
Molecular FormulaC11H15N3O4S2
Molecular Weight317.39 g/mol
Exact Mass317.05
IUPAC Name2-[2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
SMILESCCCNC(=O)NC(=O)CSc1nc(CC(=O)O)cs1
InChIInChI=1S/C11H15N3O4S2/c1-2-3-12-10(18)14-8(15)6-20-11-13-7(5-19-11)4-9(16)17/h5H,2-4,6H2,1H3,(H,16,17)(H2,12,14,15,18)
InChIKeyFWBYRCBXSLEWQG-UHFFFAOYSA-N
XLogP1.10
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[2-(butylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 45395772
2-[2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 45395373
2-[2-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 60708806
2-[2-(3-chloro-2-methylprop-2-enyl)sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 106436708
2-[2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-propylacetamide
CID 16899931
2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-propylacetamide
CID 16899798
2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-propylacetamide
CID 16900058
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
2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 7810552
ethyl 2-[2-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 3585242
2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-pentylacetamide
CID 16898725

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid (CID 45395473) is 2-[2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid is CCCNC(=O)NC(=O)CSc1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid?
The InChIKey is FWBYRCBXSLEWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S2/c1-2-3-12-10(18)14-8(15)6-20-11-13-7(5-19-11)4-9(16)17/h5H,2-4,6H2,1H3,(H,16,17)(H2,12,14,15,18).
What are the key properties of 2-[2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid?
2-[2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid has a molecular weight of 317.39 g/mol, XLogP of 1.10, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 45395473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).