N-(2-methoxy-4-nitrophenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine

C16H13N5O3S — CID 87944407

IUPACN-(2-methoxy-4-nitrophenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine
SMILESCOc1cc([N+](=O)[O-])ccc1Nc1nc2c(ccc3c2ncn3C)s1
InChIInChI=1S/C16H13N5O3S/c1-20-8-17-14-11(20)5-6-13-15(14)19-16(25-13)18-10-4-3-9(21(22)23)7-12(10)24-2/h3-8H,1-2H3,(H,18,19)
InChIKeyGTNZSUWBWSAIIZ-UHFFFAOYSA-N
MW355.38 g/mol
LogP3.84
Rot. Bonds4

About N-(2-methoxy-4-nitrophenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine

N-(2-methoxy-4-nitrophenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine (PubChem CID 87944407) has the molecular formula C16H13N5O3S and a molecular weight of 355.38 g/mol. Its IUPAC name is N-(2-methoxy-4-nitrophenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine.

Molecular Properties

Compound NameN-(2-methoxy-4-nitrophenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine
PubChem CID87944407
Molecular FormulaC16H13N5O3S
Molecular Weight355.38 g/mol
Exact Mass355.07
IUPAC NameN-(2-methoxy-4-nitrophenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine
SMILESCOc1cc([N+](=O)[O-])ccc1Nc1nc2c(ccc3c2ncn3C)s1
InChIInChI=1S/C16H13N5O3S/c1-20-8-17-14-11(20)5-6-13-15(14)19-16(25-13)18-10-4-3-9(21(22)23)7-12(10)24-2/h3-8H,1-2H3,(H,18,19)
InChIKeyGTNZSUWBWSAIIZ-UHFFFAOYSA-N
XLogP3.84
TPSA95.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

4-methoxy-3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]benzonitrile
CID 87944232
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride
CID 87944171
N-(2-ethyl-4-methoxyphenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;N-(2-methoxy-5-nitrophenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;N-(2-methoxy-3-pyridinyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;6-methyl-N-(1-methylbenzimidazol-4-yl)imidazo[4,5-e][1,3]benzothiazol-2-amine;methyl-[2-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]phenyl]-oxoazanium;6-methyl-N-phenylimidazo[4,5-e][1,3]benzothiazol-2-amine
CID 161242548
6-methyl-N-(4-propan-2-yloxy-3-pyridinyl)imidazo[4,5-e][1,3]benzothiazol-2-amine
CID 87944456
1-(2-methoxy-5-nitrophenyl)-3-(1-methylbenzimidazol-4-yl)thiourea
CID 86665418
2-methoxy-N-[(3-methylimidazol-4-yl)methyl]-4-nitroaniline
CID 66116834
2-methoxy-N-[(1-methylimidazol-2-yl)methyl]-4-nitroaniline
CID 62356749
N-(2-methoxy-4-nitrophenyl)-2-(pyridin-4-ylmethylamino)acetamide
CID 17066743
N'-(4,5-dimethyl-1,3-thiazol-2-yl)-N-(2-methoxy-4-nitrophenyl)oxamide
CID 108513016
5-methoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
CID 50878872
2-methoxy-4-nitro-N-(1-pyridin-4-ylethyl)aniline
CID 43720075
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-5-methyl-1,3-benzoxazol-2-amine
CID 50878873

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-4-nitrophenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine?
The IUPAC name of N-(2-methoxy-4-nitrophenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine (CID 87944407) is N-(2-methoxy-4-nitrophenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine.
What is the SMILES notation for N-(2-methoxy-4-nitrophenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine?
The canonical SMILES for N-(2-methoxy-4-nitrophenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine is COc1cc([N+](=O)[O-])ccc1Nc1nc2c(ccc3c2ncn3C)s1.
What is the InChIKey of N-(2-methoxy-4-nitrophenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine?
The InChIKey is GTNZSUWBWSAIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O3S/c1-20-8-17-14-11(20)5-6-13-15(14)19-16(25-13)18-10-4-3-9(21(22)23)7-12(10)24-2/h3-8H,1-2H3,(H,18,19).
What are the key properties of N-(2-methoxy-4-nitrophenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine?
N-(2-methoxy-4-nitrophenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine has a molecular weight of 355.38 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-4-nitrophenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine is sourced from PubChem (CID 87944407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).