2-[2-amino-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]-2-methyliminoacetamide;2-fluoro-1-methyl-1λ5-stibacycloprop-3-en-1-amine

C17H23FN5O2SSb — CID 170602715

IUPAC2-[2-amino-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]-2-methyliminoacetamide;2-fluoro-1-methyl-1λ5-stibacycloprop-3-en-1-amine
SMILESC/N=C(\C(N)=O)c1cc(OCc2cnc(C)s2)ccc1N.C[Sb]1(N)=CC1F
InChIInChI=1S/C14H16N4O2S.C2H2F.CH3.H2N.Sb/c1-8-18-6-10(21-8)7-20-9-3-4-12(15)11(5-9)13(17-2)14(16)19;1-2-3;;;/h3-6H,7,15H2,1-2H3,(H2,16,19);1-2H;1H3;1H2;/q;;;-1;+1/b17-13-;;;;
InChIKeySBULRUHEGLQTLM-NMVMQANNSA-N
MW502.23 g/mol
LogP1.31
Rot. Bonds5

About 2-[2-amino-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]-2-methyliminoacetamide;2-fluoro-1-methyl-1λ5-stibacycloprop-3-en-1-amine

2-[2-amino-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]-2-methyliminoacetamide;2-fluoro-1-methyl-1λ5-stibacycloprop-3-en-1-amine (PubChem CID 170602715) has the molecular formula C17H23FN5O2SSb and a molecular weight of 502.23 g/mol. Its IUPAC name is 2-[2-amino-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]-2-methyliminoacetamide;2-fluoro-1-methyl-1λ5-stibacycloprop-3-en-1-amine.

Molecular Properties

Compound Name2-[2-amino-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]-2-methyliminoacetamide;2-fluoro-1-methyl-1λ5-stibacycloprop-3-en-1-amine
PubChem CID170602715
Molecular FormulaC17H23FN5O2SSb
Molecular Weight502.23 g/mol
Exact Mass501.06
IUPAC Name2-[2-amino-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]-2-methyliminoacetamide;2-fluoro-1-methyl-1λ5-stibacycloprop-3-en-1-amine
SMILESC/N=C(\C(N)=O)c1cc(OCc2cnc(C)s2)ccc1N.C[Sb]1(N)=CC1F
InChIInChI=1S/C14H16N4O2S.C2H2F.CH3.H2N.Sb/c1-8-18-6-10(21-8)7-20-9-3-4-12(15)11(5-9)13(17-2)14(16)19;1-2-3;;;/h3-6H,7,15H2,1-2H3,(H2,16,19);1-2H;1H3;1H2;/q;;;-1;+1/b17-13-;;;;
InChIKeySBULRUHEGLQTLM-NMVMQANNSA-N
XLogP1.31
TPSA129.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.23
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]-2-methyliminoacetamide;2-fluoro-1-methyl-1λ5-stibacycloprop-3-en-1-amine?
The IUPAC name of 2-[2-amino-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]-2-methyliminoacetamide;2-fluoro-1-methyl-1λ5-stibacycloprop-3-en-1-amine (CID 170602715) is 2-[2-amino-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]-2-methyliminoacetamide;2-fluoro-1-methyl-1λ5-stibacycloprop-3-en-1-amine.
What is the SMILES notation for 2-[2-amino-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]-2-methyliminoacetamide;2-fluoro-1-methyl-1λ5-stibacycloprop-3-en-1-amine?
The canonical SMILES for 2-[2-amino-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]-2-methyliminoacetamide;2-fluoro-1-methyl-1λ5-stibacycloprop-3-en-1-amine is C/N=C(\C(N)=O)c1cc(OCc2cnc(C)s2)ccc1N.C[Sb]1(N)=CC1F.
What is the InChIKey of 2-[2-amino-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]-2-methyliminoacetamide;2-fluoro-1-methyl-1λ5-stibacycloprop-3-en-1-amine?
The InChIKey is SBULRUHEGLQTLM-NMVMQANNSA-N. The full InChI is InChI=1S/C14H16N4O2S.C2H2F.CH3.H2N.Sb/c1-8-18-6-10(21-8)7-20-9-3-4-12(15)11(5-9)13(17-2)14(16)19;1-2-3;;;/h3-6H,7,15H2,1-2H3,(H2,16,19);1-2H;1H3;1H2;/q;;;-1;+1/b17-13-;;;;.
What are the key properties of 2-[2-amino-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]-2-methyliminoacetamide;2-fluoro-1-methyl-1λ5-stibacycloprop-3-en-1-amine?
2-[2-amino-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]-2-methyliminoacetamide;2-fluoro-1-methyl-1λ5-stibacycloprop-3-en-1-amine has a molecular weight of 502.23 g/mol, XLogP of 1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]-2-methyliminoacetamide;2-fluoro-1-methyl-1λ5-stibacycloprop-3-en-1-amine is sourced from PubChem (CID 170602715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).