[[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate

C19H15N5O4S — CID 174224692

IUPAC[[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
SMILESNC(Cc1nc2ccccc2o1)=NOC(=O)CSc1nnc(-c2ccccc2)o1
InChIInChI=1S/C19H15N5O4S/c20-15(10-16-21-13-8-4-5-9-14(13)26-16)24-28-17(25)11-29-19-23-22-18(27-19)12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,20,24)
InChIKeyGARQHUABMPUZKQ-UHFFFAOYSA-N
MW409.43 g/mol
LogP3.03
Rot. Bonds7

About [[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate

[[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate (PubChem CID 174224692) has the molecular formula C19H15N5O4S and a molecular weight of 409.43 g/mol. Its IUPAC name is [[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Name[[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
PubChem CID174224692
Molecular FormulaC19H15N5O4S
Molecular Weight409.43 g/mol
Exact Mass409.08
IUPAC Name[[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
SMILESNC(Cc1nc2ccccc2o1)=NOC(=O)CSc1nnc(-c2ccccc2)o1
InChIInChI=1S/C19H15N5O4S/c20-15(10-16-21-13-8-4-5-9-14(13)26-16)24-28-17(25)11-29-19-23-22-18(27-19)12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,20,24)
InChIKeyGARQHUABMPUZKQ-UHFFFAOYSA-N
XLogP3.03
TPSA129.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] pyridine-2-carboxylate
CID 170925210
1,3-benzoxazol-2-ylmethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 9458118
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7630545
[[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] 3,5-dichlorobenzoate
CID 174229934
pentyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
CID 2053876
hexyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
CID 19205113
benzyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 690612
N-(2,3,4,5,6-pentabromophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4118714
3-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinazolin-4-one
CID 35428288
4-[[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2413834
1-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 828968
1-(2-methoxyphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 2340789

Frequently Asked Questions

What is the IUPAC name of [[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate?
The IUPAC name of [[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate (CID 174224692) is [[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate.
What is the SMILES notation for [[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate?
The canonical SMILES for [[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate is NC(Cc1nc2ccccc2o1)=NOC(=O)CSc1nnc(-c2ccccc2)o1.
What is the InChIKey of [[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate?
The InChIKey is GARQHUABMPUZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O4S/c20-15(10-16-21-13-8-4-5-9-14(13)26-16)24-28-17(25)11-29-19-23-22-18(27-19)12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,20,24).
What are the key properties of [[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate?
[[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate has a molecular weight of 409.43 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate is sourced from PubChem (CID 174224692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).