3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide;2-amino-N-(3-sulfanylphenyl)acetamide

C26H32N6O3S2 — CID 168913428

IUPAC3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide;2-amino-N-(3-sulfanylphenyl)acetamide
SMILESCOc1ccc2c(c1)SC(C(N)Cc1cccc(/C(N)=N\O)c1)N2C.NCC(=O)Nc1cccc(S)c1
InChIInChI=1S/C18H22N4O2S.C8H10N2OS/c1-22-15-7-6-13(24-2)10-16(15)25-18(22)14(19)9-11-4-3-5-12(8-11)17(20)21-23;9-5-8(11)10-6-2-1-3-7(12)4-6/h3-8,10,14,18,23H,9,19H2,1-2H3,(H2,20,21);1-4,12H,5,9H2,(H,10,11)
InChIKeyGAAPTXRMXIYFGO-UHFFFAOYSA-N
MW540.72 g/mol
LogP3.10
Rot. Bonds7

About 3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide;2-amino-N-(3-sulfanylphenyl)acetamide

3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide;2-amino-N-(3-sulfanylphenyl)acetamide (PubChem CID 168913428) has the molecular formula C26H32N6O3S2 and a molecular weight of 540.72 g/mol. Its IUPAC name is 3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide;2-amino-N-(3-sulfanylphenyl)acetamide.

Molecular Properties

Compound Name3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide;2-amino-N-(3-sulfanylphenyl)acetamide
PubChem CID168913428
Molecular FormulaC26H32N6O3S2
Molecular Weight540.72 g/mol
Exact Mass540.20
IUPAC Name3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide;2-amino-N-(3-sulfanylphenyl)acetamide
SMILESCOc1ccc2c(c1)SC(C(N)Cc1cccc(/C(N)=N\O)c1)N2C.NCC(=O)Nc1cccc(S)c1
InChIInChI=1S/C18H22N4O2S.C8H10N2OS/c1-22-15-7-6-13(24-2)10-16(15)25-18(22)14(19)9-11-4-3-5-12(8-11)17(20)21-23;9-5-8(11)10-6-2-1-3-7(12)4-6/h3-8,10,14,18,23H,9,19H2,1-2H3,(H2,20,21);1-4,12H,5,9H2,(H,10,11)
InChIKeyGAAPTXRMXIYFGO-UHFFFAOYSA-N
XLogP3.10
TPSA152.22 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.72
LogP ≤ 53.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide;2-amino-N-(3-sulfanylphenyl)acetamide?
The IUPAC name of 3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide;2-amino-N-(3-sulfanylphenyl)acetamide (CID 168913428) is 3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide;2-amino-N-(3-sulfanylphenyl)acetamide.
What is the SMILES notation for 3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide;2-amino-N-(3-sulfanylphenyl)acetamide?
The canonical SMILES for 3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide;2-amino-N-(3-sulfanylphenyl)acetamide is COc1ccc2c(c1)SC(C(N)Cc1cccc(/C(N)=N\O)c1)N2C.NCC(=O)Nc1cccc(S)c1.
What is the InChIKey of 3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide;2-amino-N-(3-sulfanylphenyl)acetamide?
The InChIKey is GAAPTXRMXIYFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S.C8H10N2OS/c1-22-15-7-6-13(24-2)10-16(15)25-18(22)14(19)9-11-4-3-5-12(8-11)17(20)21-23;9-5-8(11)10-6-2-1-3-7(12)4-6/h3-8,10,14,18,23H,9,19H2,1-2H3,(H2,20,21);1-4,12H,5,9H2,(H,10,11).
What are the key properties of 3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide;2-amino-N-(3-sulfanylphenyl)acetamide?
3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide;2-amino-N-(3-sulfanylphenyl)acetamide has a molecular weight of 540.72 g/mol, XLogP of 3.10, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide;2-amino-N-(3-sulfanylphenyl)acetamide is sourced from PubChem (CID 168913428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).