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

C12H17N3O4S2 — CID 45395373

IUPAC2-[2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
SMILESCC(C)(C)NC(=O)NC(=O)CSc1nc(CC(=O)O)cs1
InChIInChI=1S/C12H17N3O4S2/c1-12(2,3)15-10(19)14-8(16)6-21-11-13-7(5-20-11)4-9(17)18/h5H,4,6H2,1-3H3,(H,17,18)(H2,14,15,16,19)
InChIKeyGHOTYDLNTLGXPI-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.49
Rot. Bonds5

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

2-[2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid (PubChem CID 45395373) has the molecular formula C12H17N3O4S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-[2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
PubChem CID45395373
Molecular FormulaC12H17N3O4S2
Molecular Weight331.42 g/mol
Exact Mass331.07
IUPAC Name2-[2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
SMILESCC(C)(C)NC(=O)NC(=O)CSc1nc(CC(=O)O)cs1
InChIInChI=1S/C12H17N3O4S2/c1-12(2,3)15-10(19)14-8(16)6-21-11-13-7(5-20-11)4-9(17)18/h5H,4,6H2,1-3H3,(H,17,18)(H2,14,15,16,19)
InChIKeyGHOTYDLNTLGXPI-UHFFFAOYSA-N
XLogP1.49
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
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

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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-(butylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 45395772
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-[(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-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 114491432
2-[2-(2-ethyl-2-hydroxybutyl)sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 114491433
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)acetamide
CID 2620979
2-[2-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 60708925
ethyl 2-[2-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 3585242
2-[2-(furan-3-ylmethylsulfanyl)-1,3-thiazol-4-yl]acetic acid
CID 83171581
2-[2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 60708872

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid (CID 45395373) is 2-[2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid is CC(C)(C)NC(=O)NC(=O)CSc1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid?
The InChIKey is GHOTYDLNTLGXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S2/c1-12(2,3)15-10(19)14-8(16)6-21-11-13-7(5-20-11)4-9(17)18/h5H,4,6H2,1-3H3,(H,17,18)(H2,14,15,16,19).
What are the key properties of 2-[2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid?
2-[2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid has a molecular weight of 331.42 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 45395373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).