2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]ethyl carbamate

C11H12N4O4S — CID 83203397

IUPAC2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]ethyl carbamate
SMILESCc1nc2cc(NCCOC(N)=O)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C11H12N4O4S/c1-6-14-8-4-7(13-2-3-19-11(12)16)9(15(17)18)5-10(8)20-6/h4-5,13H,2-3H2,1H3,(H2,12,16)
InChIKeyABRMZKMJDPREOF-UHFFFAOYSA-N
MW296.31 g/mol
LogP2.02
Rot. Bonds5

About 2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]ethyl carbamate

2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]ethyl carbamate (PubChem CID 83203397) has the molecular formula C11H12N4O4S and a molecular weight of 296.31 g/mol. Its IUPAC name is 2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]ethyl carbamate.

Molecular Properties

Compound Name2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]ethyl carbamate
PubChem CID83203397
Molecular FormulaC11H12N4O4S
Molecular Weight296.31 g/mol
Exact Mass296.06
IUPAC Name2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]ethyl carbamate
SMILESCc1nc2cc(NCCOC(N)=O)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C11H12N4O4S/c1-6-14-8-4-7(13-2-3-19-11(12)16)9(15(17)18)5-10(8)20-6/h4-5,13H,2-3H2,1H3,(H2,12,16)
InChIKeyABRMZKMJDPREOF-UHFFFAOYSA-N
XLogP2.02
TPSA120.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-methyl-6-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzothiazol-5-amine
CID 104762364
6-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]hexan-1-ol
CID 107849026
N,N-dimethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide
CID 43450549
methyl 2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]propanoate
CID 43515123
N-ethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide
CID 43566420
N-(2-methoxy-2-methylpropyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine
CID 104762503
N-(cyclobutylmethyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine
CID 43450544
2-methyl-6-nitro-N-(2-prop-2-ynylsulfanylethyl)-1,3-benzothiazol-5-amine
CID 106430695
4-methyl-3-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]pentan-1-ol
CID 106350500
2-methyl-6-nitro-1,3-benzothiazole-5-carboxylic acid
CID 168943168
2-methyl-N-[(1-methylimidazol-2-yl)methyl]-6-nitro-1,3-benzothiazol-5-amine
CID 63295749
2-methyl-6-nitro-N-(thiolan-2-ylmethyl)-1,3-benzothiazol-5-amine
CID 80584256

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]ethyl carbamate?
The IUPAC name of 2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]ethyl carbamate (CID 83203397) is 2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]ethyl carbamate.
What is the SMILES notation for 2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]ethyl carbamate?
The canonical SMILES for 2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]ethyl carbamate is Cc1nc2cc(NCCOC(N)=O)c([N+](=O)[O-])cc2s1.
What is the InChIKey of 2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]ethyl carbamate?
The InChIKey is ABRMZKMJDPREOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4S/c1-6-14-8-4-7(13-2-3-19-11(12)16)9(15(17)18)5-10(8)20-6/h4-5,13H,2-3H2,1H3,(H2,12,16).
What are the key properties of 2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]ethyl carbamate?
2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]ethyl carbamate has a molecular weight of 296.31 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]ethyl carbamate is sourced from PubChem (CID 83203397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).