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

C12H10N4O2S2 — CID 61282016

IUPACN-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine
SMILESCc1ncc(CNc2ccc3scnc3c2[N+](=O)[O-])s1
InChIInChI=1S/C12H10N4O2S2/c1-7-13-4-8(20-7)5-14-9-2-3-10-11(15-6-19-10)12(9)16(17)18/h2-4,6,14H,5H2,1H3
InChIKeyTYJYWIJEEIICFF-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.58
Rot. Bonds4

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

N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine (PubChem CID 61282016) has the molecular formula C12H10N4O2S2 and a molecular weight of 306.37 g/mol. Its IUPAC name is N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine.

Molecular Properties

Compound NameN-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine
PubChem CID61282016
Molecular FormulaC12H10N4O2S2
Molecular Weight306.37 g/mol
Exact Mass306.02
IUPAC NameN-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine
SMILESCc1ncc(CNc2ccc3scnc3c2[N+](=O)[O-])s1
InChIInChI=1S/C12H10N4O2S2/c1-7-13-4-8(20-7)5-14-9-2-3-10-11(15-6-19-10)12(9)16(17)18/h2-4,6,14H,5H2,1H3
InChIKeyTYJYWIJEEIICFF-UHFFFAOYSA-N
XLogP3.58
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine
CID 106048189
N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine
CID 61014605
2-methyl-1-[(4-nitro-1,3-benzothiazol-5-yl)amino]propan-2-ol
CID 65109145
4-nitro-N-(3,3,3-trifluoropropyl)-1,3-benzothiazol-5-amine
CID 63226733
3-methyl-4-[(4-nitro-1,3-benzothiazol-5-yl)amino]butan-1-ol
CID 66107727
N-(5-methylhexyl)-4-nitro-1,3-benzothiazol-5-amine
CID 115326079
2-ethyl-2-[[(4-nitro-1,3-benzothiazol-5-yl)amino]methyl]butan-1-ol
CID 106255198
N-(2-methoxyethyl)-N'-(4-nitro-1,3-benzothiazol-5-yl)ethane-1,2-diamine
CID 83031015
5-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentanamide
CID 106238932
4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzothiazol-5-amine
CID 62542535
6-[(4-nitro-1,3-benzothiazol-5-yl)amino]hexanoic acid
CID 43451189
2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-nitropyridine-4-carbonitrile
CID 80719137

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine?
The IUPAC name of N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine (CID 61282016) is N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine.
What is the SMILES notation for N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine?
The canonical SMILES for N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine is Cc1ncc(CNc2ccc3scnc3c2[N+](=O)[O-])s1.
What is the InChIKey of N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine?
The InChIKey is TYJYWIJEEIICFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2S2/c1-7-13-4-8(20-7)5-14-9-2-3-10-11(15-6-19-10)12(9)16(17)18/h2-4,6,14H,5H2,1H3.
What are the key properties of N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine?
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine has a molecular weight of 306.37 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine is sourced from PubChem (CID 61282016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).