N-hydroxy-N'-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methanimidamide

C13H13N3O2S — CID 6409661

IUPACN-hydroxy-N'-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methanimidamide
SMILESCOc1ccc2c(c1)CCc1sc(/N=C\NO)nc1-2
InChIInChI=1S/C13H13N3O2S/c1-18-9-3-4-10-8(6-9)2-5-11-12(10)16-13(19-11)14-7-15-17/h3-4,6-7,17H,2,5H2,1H3,(H,14,15,16)
InChIKeyDLLAAJJMBLCRET-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.56
Rot. Bonds3

About N-hydroxy-N'-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methanimidamide

N-hydroxy-N'-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methanimidamide (PubChem CID 6409661) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is N-hydroxy-N'-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methanimidamide.

Molecular Properties

Compound NameN-hydroxy-N'-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methanimidamide
PubChem CID6409661
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC NameN-hydroxy-N'-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methanimidamide
SMILESCOc1ccc2c(c1)CCc1sc(/N=C\NO)nc1-2
InChIInChI=1S/C13H13N3O2S/c1-18-9-3-4-10-8(6-9)2-5-11-12(10)16-13(19-11)14-7-15-17/h3-4,6-7,17H,2,5H2,1H3,(H,14,15,16)
InChIKeyDLLAAJJMBLCRET-UHFFFAOYSA-N
XLogP2.56
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-N'-(6-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)methanimidamide
CID 71595813
4-[(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)iminomethyl]phenol
CID 135670479
1-(4-chloro-3-methoxyphenyl)-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methanimine
CID 23904578
2-methoxy-6-[(E)-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)iminomethyl]phenol
CID 135578290
N-(6-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-(4-methoxyphenyl)methanimine
CID 126050200
cobalt(2+);7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine
CID 71595556
cobalt(2+);N'-(4,5-dihydro-[1,3]benzodioxolo[5,6-e][1,3]benzothiazol-2-yl)-N-hydroxymethanimidamide
CID 71595687
N-(6-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-phenylmethanimine
CID 126053450
1-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methanimine
CID 23855954
2-[(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)iminomethyl]phenol
CID 754846
4-[(6-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)iminomethyl]phenol
CID 137170332
2-hydroxy-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propanamide
CID 50939132

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-N'-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methanimidamide?
The IUPAC name of N-hydroxy-N'-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methanimidamide (CID 6409661) is N-hydroxy-N'-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methanimidamide.
What is the SMILES notation for N-hydroxy-N'-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methanimidamide?
The canonical SMILES for N-hydroxy-N'-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methanimidamide is COc1ccc2c(c1)CCc1sc(/N=C\NO)nc1-2.
What is the InChIKey of N-hydroxy-N'-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methanimidamide?
The InChIKey is DLLAAJJMBLCRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-18-9-3-4-10-8(6-9)2-5-11-12(10)16-13(19-11)14-7-15-17/h3-4,6-7,17H,2,5H2,1H3,(H,14,15,16).
What are the key properties of N-hydroxy-N'-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methanimidamide?
N-hydroxy-N'-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methanimidamide has a molecular weight of 275.33 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-N'-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methanimidamide is sourced from PubChem (CID 6409661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).