methyl (3Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(carbamoylhydrazinylidene)butanoate

C13H14N4O4S — CID 10245558

IUPACmethyl (3Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(carbamoylhydrazinylidene)butanoate
SMILESCOC(=O)C(Sc1nc2ccccc2o1)/C(C)=N\NC(N)=O
InChIInChI=1S/C13H14N4O4S/c1-7(16-17-12(14)19)10(11(18)20-2)22-13-15-8-5-3-4-6-9(8)21-13/h3-6,10H,1-2H3,(H3,14,17,19)/b16-7-
InChIKeySCGXMKPILZFFSB-APSNUPSMSA-N
MW322.35 g/mol
LogP1.51
Rot. Bonds5

About methyl (3Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(carbamoylhydrazinylidene)butanoate

methyl (3Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(carbamoylhydrazinylidene)butanoate (PubChem CID 10245558) has the molecular formula C13H14N4O4S and a molecular weight of 322.35 g/mol. Its IUPAC name is methyl (3Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(carbamoylhydrazinylidene)butanoate.

Molecular Properties

Compound Namemethyl (3Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(carbamoylhydrazinylidene)butanoate
PubChem CID10245558
Molecular FormulaC13H14N4O4S
Molecular Weight322.35 g/mol
Exact Mass322.07
IUPAC Namemethyl (3Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(carbamoylhydrazinylidene)butanoate
SMILESCOC(=O)C(Sc1nc2ccccc2o1)/C(C)=N\NC(N)=O
InChIInChI=1S/C13H14N4O4S/c1-7(16-17-12(14)19)10(11(18)20-2)22-13-15-8-5-3-4-6-9(8)21-13/h3-6,10H,1-2H3,(H3,14,17,19)/b16-7-
InChIKeySCGXMKPILZFFSB-APSNUPSMSA-N
XLogP1.51
TPSA119.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid
CID 1132680
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]acetamide
CID 7986716
2-amino-4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpentanamide
CID 64709546
methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methyl-3-nitrososulfanylbutanoate
CID 87673885
ethyl N-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]carbamate
CID 2887367
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropanamide
CID 9414816
3-(1,3-benzoxazol-2-ylsulfanyl)-N'-hydroxybutanimidamide
CID 54945094
4-(1,3-benzoxazol-2-ylsulfanyl)-2-(ethylamino)-2-methylpentanoic acid
CID 64711271
2-(1,3-benzoxazol-2-ylsulfanyl)-4-(methylamino)-4-oxobutanoic acid;zinc
CID 70410928
3-(1,3-benzoxazol-2-ylsulfanyl)butan-2-ol
CID 79033827
2-(1,3-benzoxazol-2-ylsulfanyl)-2-phenylacetic acid
CID 3769169
methyl 4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylbut-2-enoate
CID 77074451

Frequently Asked Questions

What is the IUPAC name of methyl (3Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(carbamoylhydrazinylidene)butanoate?
The IUPAC name of methyl (3Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(carbamoylhydrazinylidene)butanoate (CID 10245558) is methyl (3Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(carbamoylhydrazinylidene)butanoate.
What is the SMILES notation for methyl (3Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(carbamoylhydrazinylidene)butanoate?
The canonical SMILES for methyl (3Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(carbamoylhydrazinylidene)butanoate is COC(=O)C(Sc1nc2ccccc2o1)/C(C)=N\NC(N)=O.
What is the InChIKey of methyl (3Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(carbamoylhydrazinylidene)butanoate?
The InChIKey is SCGXMKPILZFFSB-APSNUPSMSA-N. The full InChI is InChI=1S/C13H14N4O4S/c1-7(16-17-12(14)19)10(11(18)20-2)22-13-15-8-5-3-4-6-9(8)21-13/h3-6,10H,1-2H3,(H3,14,17,19)/b16-7-.
What are the key properties of methyl (3Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(carbamoylhydrazinylidene)butanoate?
methyl (3Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(carbamoylhydrazinylidene)butanoate has a molecular weight of 322.35 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(carbamoylhydrazinylidene)butanoate is sourced from PubChem (CID 10245558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).