6-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1,3-benzothiazol-2-amine

C18H18N4O2S2 — CID 56574095

IUPAC6-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1,3-benzothiazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NCc3ccc(N4CCSCC4)cc3)sc2c1
InChIInChI=1S/C18H18N4O2S2/c23-22(24)15-5-6-16-17(11-15)26-18(20-16)19-12-13-1-3-14(4-2-13)21-7-9-25-10-8-21/h1-6,11H,7-10,12H2,(H,19,20)
InChIKeyZMNRWXLTFDXXRW-UHFFFAOYSA-N
MW386.50 g/mol
LogP4.37
Rot. Bonds5

About 6-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1,3-benzothiazol-2-amine

6-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1,3-benzothiazol-2-amine (PubChem CID 56574095) has the molecular formula C18H18N4O2S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 6-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1,3-benzothiazol-2-amine
PubChem CID56574095
Molecular FormulaC18H18N4O2S2
Molecular Weight386.50 g/mol
Exact Mass386.09
IUPAC Name6-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1,3-benzothiazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NCc3ccc(N4CCSCC4)cc3)sc2c1
InChIInChI=1S/C18H18N4O2S2/c23-22(24)15-5-6-16-17(11-15)26-18(20-16)19-12-13-1-3-14(4-2-13)21-7-9-25-10-8-21/h1-6,11H,7-10,12H2,(H,19,20)
InChIKeyZMNRWXLTFDXXRW-UHFFFAOYSA-N
XLogP4.37
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-nitro-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1,3-benzothiazol-2-amine
CID 56575171
6-nitro-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-1,3-benzothiazol-2-amine
CID 56575244
N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-nitro-1,3-benzothiazol-2-amine
CID 56574077
N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-6-nitro-1,3-benzothiazol-2-amine
CID 56573944
N-[2-(4-methylpiperidin-1-yl)ethyl]-6-nitro-1,3-benzothiazol-2-amine
CID 56575135
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
6-ethoxy-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1,3-benzothiazol-2-amine
CID 39826455
1-[3-[(6-nitro-1,3-benzothiazol-2-yl)amino]propyl]azepan-2-one
CID 78809585
6-nitro-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine
CID 4233082
N-[3-[[(6-nitro-1,3-benzothiazol-2-yl)amino]methyl]phenyl]pyridine-4-carboxamide
CID 56556987
2-methoxy-5-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]benzamide
CID 55855594
4-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)piperazine-1-carbothioamide
CID 10131914

Frequently Asked Questions

What is the IUPAC name of 6-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1,3-benzothiazol-2-amine (CID 56574095) is 6-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1,3-benzothiazol-2-amine is O=[N+]([O-])c1ccc2nc(NCc3ccc(N4CCSCC4)cc3)sc2c1.
What is the InChIKey of 6-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1,3-benzothiazol-2-amine?
The InChIKey is ZMNRWXLTFDXXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S2/c23-22(24)15-5-6-16-17(11-15)26-18(20-16)19-12-13-1-3-14(4-2-13)21-7-9-25-10-8-21/h1-6,11H,7-10,12H2,(H,19,20).
What are the key properties of 6-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1,3-benzothiazol-2-amine?
6-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1,3-benzothiazol-2-amine has a molecular weight of 386.50 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 56574095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).