[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxylate

C15H16N4O4S3 — CID 19298284

IUPAC[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxylate
SMILESCSc1nsc(SC)c1C(=O)O/N=C(\N)c1ccc(OCC(N)=O)cc1
InChIInChI=1S/C15H16N4O4S3/c1-24-13-11(15(25-2)26-19-13)14(21)23-18-12(17)8-3-5-9(6-4-8)22-7-10(16)20/h3-6H,7H2,1-2H3,(H2,16,20)(H2,17,18)
InChIKeyJYBCPTGHAUOKJT-UHFFFAOYSA-N
MW412.52 g/mol
LogP1.93
Rot. Bonds8

About [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxylate

[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxylate (PubChem CID 19298284) has the molecular formula C15H16N4O4S3 and a molecular weight of 412.52 g/mol. Its IUPAC name is [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Name[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxylate
PubChem CID19298284
Molecular FormulaC15H16N4O4S3
Molecular Weight412.52 g/mol
Exact Mass412.03
IUPAC Name[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxylate
SMILESCSc1nsc(SC)c1C(=O)O/N=C(\N)c1ccc(OCC(N)=O)cc1
InChIInChI=1S/C15H16N4O4S3/c1-24-13-11(15(25-2)26-19-13)14(21)23-18-12(17)8-3-5-9(6-4-8)22-7-10(16)20/h3-6H,7H2,1-2H3,(H2,16,20)(H2,17,18)
InChIKeyJYBCPTGHAUOKJT-UHFFFAOYSA-N
XLogP1.93
TPSA129.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 51.93
H-Bond Donors ≤ 52
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

[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-bromobenzoate
CID 19298217
[(E)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 1-methylpyrazole-4-carboxylate
CID 51569990
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 2-ethylbutanoate
CID 19298228
[(E)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-chloro-1-ethylpyrazole-3-carboxylate
CID 51425409
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 19298416
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzoate
CID 19298385
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoate
CID 19298406
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(4-chloro-3-methylphenoxy)methyl]benzoate
CID 19298404
[[[4-[5-[4-(N'-acetyloxycarbamimidoyl)phenoxy]pentoxy]phenyl]-aminomethylidene]amino] acetate
CID 85065630
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 2-(4-bromopyrazol-1-yl)propanoate
CID 19298456
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3-(pyrazol-1-ylmethyl)benzoate
CID 19298430
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 5-[(2,6-dimethylphenoxy)methyl]furan-2-carboxylate
CID 19298328

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxylate?
The IUPAC name of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxylate (CID 19298284) is [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxylate.
What is the SMILES notation for [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxylate?
The canonical SMILES for [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxylate is CSc1nsc(SC)c1C(=O)O/N=C(\N)c1ccc(OCC(N)=O)cc1.
What is the InChIKey of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxylate?
The InChIKey is JYBCPTGHAUOKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4S3/c1-24-13-11(15(25-2)26-19-13)14(21)23-18-12(17)8-3-5-9(6-4-8)22-7-10(16)20/h3-6H,7H2,1-2H3,(H2,16,20)(H2,17,18).
What are the key properties of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxylate?
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxylate has a molecular weight of 412.52 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 19298284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).