methyl 2-[5-(phenylmethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate

C13H13N3O4S — CID 21458502

IUPACmethyl 2-[5-(phenylmethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate
SMILESCOC(=O)Cc1nsc(NC(=O)OCc2ccccc2)n1
InChIInChI=1S/C13H13N3O4S/c1-19-11(17)7-10-14-12(21-16-10)15-13(18)20-8-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,14,15,16,18)
InChIKeyUJDZJZPEDNLKTG-UHFFFAOYSA-N
MW307.33 g/mol
LogP2.00
Rot. Bonds5

About methyl 2-[5-(phenylmethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate

methyl 2-[5-(phenylmethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate (PubChem CID 21458502) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is methyl 2-[5-(phenylmethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(phenylmethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate
PubChem CID21458502
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Namemethyl 2-[5-(phenylmethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate
SMILESCOC(=O)Cc1nsc(NC(=O)OCc2ccccc2)n1
InChIInChI=1S/C13H13N3O4S/c1-19-11(17)7-10-14-12(21-16-10)15-13(18)20-8-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,14,15,16,18)
InChIKeyUJDZJZPEDNLKTG-UHFFFAOYSA-N
XLogP2.00
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2E)-2-(2-methoxy-2-oxoethoxy)imino-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid
CID 87932600
benzyl N-(methylamino)carbamate;hydrochloride
CID 24801390
benzyl N-(2-bromo-1,3-thiazol-4-yl)carbamate
CID 121232006
ethyl 4-methyl-2-(phenylmethoxycarbonylamino)-1,3-thiazole-5-carboxylate
CID 53419430
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783
4-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80655489
ethyl (Z)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]but-2-enoate
CID 169435852
benzyl N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamate
CID 119005534
5-ethoxy-5-oxo-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]pent-2-enoic acid
CID 131866101
benzyl N-chlorocarbamate
CID 2755304
carbon dioxide;methyl 2-phenylacetate
CID 159198536
CID 172801156
CID 172801156

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(phenylmethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate?
The IUPAC name of methyl 2-[5-(phenylmethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate (CID 21458502) is methyl 2-[5-(phenylmethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-(phenylmethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[5-(phenylmethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate is COC(=O)Cc1nsc(NC(=O)OCc2ccccc2)n1.
What is the InChIKey of methyl 2-[5-(phenylmethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate?
The InChIKey is UJDZJZPEDNLKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-19-11(17)7-10-14-12(21-16-10)15-13(18)20-8-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,14,15,16,18).
What are the key properties of methyl 2-[5-(phenylmethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate?
methyl 2-[5-(phenylmethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate has a molecular weight of 307.33 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(phenylmethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate is sourced from PubChem (CID 21458502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).