N-[(2-methylthiolan-2-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine

C13H15N3O2S2 — CID 80724441

IUPACN-[(2-methylthiolan-2-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine
SMILESCC1(CNc2ccc3scnc3c2[N+](=O)[O-])CCCS1
InChIInChI=1S/C13H15N3O2S2/c1-13(5-2-6-20-13)7-14-9-3-4-10-11(15-8-19-10)12(9)16(17)18/h3-4,8,14H,2,5-7H2,1H3
InChIKeyXUDCAABLOSTIFW-UHFFFAOYSA-N
MW309.42 g/mol
LogP3.90
Rot. Bonds4

About N-[(2-methylthiolan-2-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine

N-[(2-methylthiolan-2-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine (PubChem CID 80724441) has the molecular formula C13H15N3O2S2 and a molecular weight of 309.42 g/mol. Its IUPAC name is N-[(2-methylthiolan-2-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine.

Molecular Properties

Compound NameN-[(2-methylthiolan-2-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine
PubChem CID80724441
Molecular FormulaC13H15N3O2S2
Molecular Weight309.42 g/mol
Exact Mass309.06
IUPAC NameN-[(2-methylthiolan-2-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine
SMILESCC1(CNc2ccc3scnc3c2[N+](=O)[O-])CCCS1
InChIInChI=1S/C13H15N3O2S2/c1-13(5-2-6-20-13)7-14-9-3-4-10-11(15-8-19-10)12(9)16(17)18/h3-4,8,14H,2,5-7H2,1H3
InChIKeyXUDCAABLOSTIFW-UHFFFAOYSA-N
XLogP3.90
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[(4-nitro-1,3-benzothiazol-5-yl)amino]propan-2-ol
CID 65109145
N-cyclopropyl-N'-(4-nitro-1,3-benzothiazol-5-yl)propane-1,3-diamine
CID 43599580
N-(5-methylhexyl)-4-nitro-1,3-benzothiazol-5-amine
CID 115326079
4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzothiazol-5-amine
CID 62542535
4-nitro-N-(3,3,3-trifluoropropyl)-1,3-benzothiazol-5-amine
CID 63226733
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine
CID 61282016
3-methyl-4-[(4-nitro-1,3-benzothiazol-5-yl)amino]butan-1-ol
CID 66107727
N-(2-methoxyethyl)-N'-(4-nitro-1,3-benzothiazol-5-yl)ethane-1,2-diamine
CID 83031015
2-[(2-methylthiolan-2-yl)methylamino]-5-nitrobenzoic acid
CID 80738165
2-ethyl-2-[[(4-nitro-1,3-benzothiazol-5-yl)amino]methyl]butan-1-ol
CID 106255198
N-(2-methylcyclopropyl)-4-nitro-1,3-benzothiazol-5-amine
CID 62399154
5-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentanamide
CID 106238932

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylthiolan-2-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine?
The IUPAC name of N-[(2-methylthiolan-2-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine (CID 80724441) is N-[(2-methylthiolan-2-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine.
What is the SMILES notation for N-[(2-methylthiolan-2-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine?
The canonical SMILES for N-[(2-methylthiolan-2-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine is CC1(CNc2ccc3scnc3c2[N+](=O)[O-])CCCS1.
What is the InChIKey of N-[(2-methylthiolan-2-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine?
The InChIKey is XUDCAABLOSTIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S2/c1-13(5-2-6-20-13)7-14-9-3-4-10-11(15-8-19-10)12(9)16(17)18/h3-4,8,14H,2,5-7H2,1H3.
What are the key properties of N-[(2-methylthiolan-2-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine?
N-[(2-methylthiolan-2-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine has a molecular weight of 309.42 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylthiolan-2-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine is sourced from PubChem (CID 80724441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).