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

C21H15N5O6S — CID 71265758

IUPAC1-[2-[2-[3-amino-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
SMILESNc1nsc(C#Cc2nc3oc(C4(C(=O)O)CC4)nc3o2)c1NC(=O)OCc1ccccc1
InChIInChI=1S/C21H15N5O6S/c22-15-14(24-20(29)30-10-11-4-2-1-3-5-11)12(33-26-15)6-7-13-23-16-17(31-13)25-18(32-16)21(8-9-21)19(27)28/h1-5H,8-10H2,(H2,22,26)(H,24,29)(H,27,28)
InChIKeyVDHCFDZMPMGIRO-UHFFFAOYSA-N
MW465.45 g/mol
LogP3.12
Rot. Bonds5

About 1-[2-[2-[3-amino-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-[3-amino-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 71265758) has the molecular formula C21H15N5O6S and a molecular weight of 465.45 g/mol. Its IUPAC name is 1-[2-[2-[3-amino-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-[3-amino-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
PubChem CID71265758
Molecular FormulaC21H15N5O6S
Molecular Weight465.45 g/mol
Exact Mass465.07
IUPAC Name1-[2-[2-[3-amino-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
SMILESNc1nsc(C#Cc2nc3oc(C4(C(=O)O)CC4)nc3o2)c1NC(=O)OCc1ccccc1
InChIInChI=1S/C21H15N5O6S/c22-15-14(24-20(29)30-10-11-4-2-1-3-5-11)12(33-26-15)6-7-13-23-16-17(31-13)25-18(32-16)21(8-9-21)19(27)28/h1-5H,8-10H2,(H2,22,26)(H,24,29)(H,27,28)
InChIKeyVDHCFDZMPMGIRO-UHFFFAOYSA-N
XLogP3.12
TPSA166.60 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-[3-amino-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-[3-amino-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid (CID 71265758) is 1-[2-[2-[3-amino-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-[3-amino-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-[3-amino-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid is Nc1nsc(C#Cc2nc3oc(C4(C(=O)O)CC4)nc3o2)c1NC(=O)OCc1ccccc1.
What is the InChIKey of 1-[2-[2-[3-amino-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 VDHCFDZMPMGIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O6S/c22-15-14(24-20(29)30-10-11-4-2-1-3-5-11)12(33-26-15)6-7-13-23-16-17(31-13)25-18(32-16)21(8-9-21)19(27)28/h1-5H,8-10H2,(H2,22,26)(H,24,29)(H,27,28).
What are the key properties of 1-[2-[2-[3-amino-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-[3-amino-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 465.45 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[3-amino-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 71265758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).