N-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanamine

C10H12N2OS2 — CID 18327053

IUPACN-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanamine
SMILESCCNSc1nc2cccc(OC)c2s1
InChIInChI=1S/C10H12N2OS2/c1-3-11-15-10-12-7-5-4-6-8(13-2)9(7)14-10/h4-6,11H,3H2,1-2H3
InChIKeyXQZJHBUHIASMCN-UHFFFAOYSA-N
MW240.35 g/mol
LogP2.92
Rot. Bonds4

About N-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanamine

N-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanamine (PubChem CID 18327053) has the molecular formula C10H12N2OS2 and a molecular weight of 240.35 g/mol. Its IUPAC name is N-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanamine.

Molecular Properties

Compound NameN-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanamine
PubChem CID18327053
Molecular FormulaC10H12N2OS2
Molecular Weight240.35 g/mol
Exact Mass240.04
IUPAC NameN-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanamine
SMILESCCNSc1nc2cccc(OC)c2s1
InChIInChI=1S/C10H12N2OS2/c1-3-11-15-10-12-7-5-4-6-8(13-2)9(7)14-10/h4-6,11H,3H2,1-2H3
InChIKeyXQZJHBUHIASMCN-UHFFFAOYSA-N
XLogP2.92
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(difluoromethyl)-7-methoxy-1,3-benzothiazole
CID 118837468
phenyl N-(7-methoxy-1,3-benzothiazol-2-yl)carbamate
CID 121004815
methyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-methoxybenzoate
CID 46184555
9-(2-amino-4-methylpentyl)-8-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine
CID 150948123
2-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 9405825
1-ethyl-3-[7-(3-fluoro-4-methoxy-2-pyridinyl)-1,3-benzothiazol-2-yl]urea
CID 141332433
2-methoxy-1,3-benzothiazol-7-ol
CID 145146192
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]acetamide
CID 5438923
N-[(2,6-dimethoxyphenyl)methyl]ethanamine
CID 43163718
N-(1,3-benzothiazol-2-ylsulfanyl)butan-2-amine
CID 21196958
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6864675
CID 21480013
CID 21480013

Frequently Asked Questions

What is the IUPAC name of N-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanamine?
The IUPAC name of N-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanamine (CID 18327053) is N-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanamine.
What is the SMILES notation for N-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanamine?
The canonical SMILES for N-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanamine is CCNSc1nc2cccc(OC)c2s1.
What is the InChIKey of N-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanamine?
The InChIKey is XQZJHBUHIASMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2OS2/c1-3-11-15-10-12-7-5-4-6-8(13-2)9(7)14-10/h4-6,11H,3H2,1-2H3.
What are the key properties of N-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanamine?
N-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanamine has a molecular weight of 240.35 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanamine is sourced from PubChem (CID 18327053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).