propan-2-yl 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate

C14H16N4O3S2 — CID 599970

IUPACpropan-2-yl 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCC(C)OC(=O)c1cccc(NC(=O)CSc2nnc(N)s2)c1
InChIInChI=1S/C14H16N4O3S2/c1-8(2)21-12(20)9-4-3-5-10(6-9)16-11(19)7-22-14-18-17-13(15)23-14/h3-6,8H,7H2,1-2H3,(H2,15,17)(H,16,19)
InChIKeyKAVLQPKLORUJNG-UHFFFAOYSA-N
MW352.44 g/mol
LogP2.42
Rot. Bonds6

About propan-2-yl 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate

propan-2-yl 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 599970) has the molecular formula C14H16N4O3S2 and a molecular weight of 352.44 g/mol. Its IUPAC name is propan-2-yl 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID599970
Molecular FormulaC14H16N4O3S2
Molecular Weight352.44 g/mol
Exact Mass352.07
IUPAC Namepropan-2-yl 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCC(C)OC(=O)c1cccc(NC(=O)CSc2nnc(N)s2)c1
InChIInChI=1S/C14H16N4O3S2/c1-8(2)21-12(20)9-4-3-5-10(6-9)16-11(19)7-22-14-18-17-13(15)23-14/h3-6,8H,7H2,1-2H3,(H2,15,17)(H,16,19)
InChIKeyKAVLQPKLORUJNG-UHFFFAOYSA-N
XLogP2.42
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of propan-2-yl 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate (CID 599970) is propan-2-yl 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for propan-2-yl 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate is CC(C)OC(=O)c1cccc(NC(=O)CSc2nnc(N)s2)c1.
What is the InChIKey of propan-2-yl 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is KAVLQPKLORUJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S2/c1-8(2)21-12(20)9-4-3-5-10(6-9)16-11(19)7-22-14-18-17-13(15)23-14/h3-6,8H,7H2,1-2H3,(H2,15,17)(H,16,19).
What are the key properties of propan-2-yl 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
propan-2-yl 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 352.44 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 599970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).