1-[2-[2-[4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid

C21H14N4O6S — CID 71265349

IUPAC1-[2-[2-[4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
SMILESO=C(Nc1cnsc1C#Cc1nc2oc(C3(C(=O)O)CC3)nc2o1)OCc1ccccc1
InChIInChI=1S/C21H14N4O6S/c26-19(27)21(8-9-21)18-25-17-16(31-18)24-15(30-17)7-6-14-13(10-22-32-14)23-20(28)29-11-12-4-2-1-3-5-12/h1-5,10H,8-9,11H2,(H,23,28)(H,26,27)
InChIKeyUZXBPCJGQFZKPE-UHFFFAOYSA-N
MW450.43 g/mol
LogP3.54
Rot. Bonds5

About 1-[2-[2-[4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid

1-[2-[2-[4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 71265349) has the molecular formula C21H14N4O6S and a molecular weight of 450.43 g/mol. Its IUPAC name is 1-[2-[2-[4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-[4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
PubChem CID71265349
Molecular FormulaC21H14N4O6S
Molecular Weight450.43 g/mol
Exact Mass450.06
IUPAC Name1-[2-[2-[4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
SMILESO=C(Nc1cnsc1C#Cc1nc2oc(C3(C(=O)O)CC3)nc2o1)OCc1ccccc1
InChIInChI=1S/C21H14N4O6S/c26-19(27)21(8-9-21)18-25-17-16(31-18)24-15(30-17)7-6-14-13(10-22-32-14)23-20(28)29-11-12-4-2-1-3-5-12/h1-5,10H,8-9,11H2,(H,23,28)(H,26,27)
InChIKeyUZXBPCJGQFZKPE-UHFFFAOYSA-N
XLogP3.54
TPSA140.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-[2-[4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid (CID 71265349) is 1-[2-[2-[4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[2-[4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-[2-[4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid is O=C(Nc1cnsc1C#Cc1nc2oc(C3(C(=O)O)CC3)nc2o1)OCc1ccccc1.
What is the InChIKey of 1-[2-[2-[4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is UZXBPCJGQFZKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O6S/c26-19(27)21(8-9-21)18-25-17-16(31-18)24-15(30-17)7-6-14-13(10-22-32-14)23-20(28)29-11-12-4-2-1-3-5-12/h1-5,10H,8-9,11H2,(H,23,28)(H,26,27).
What are the key properties of 1-[2-[2-[4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid?
1-[2-[2-[4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 450.43 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71265349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).