N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-6-nitro-1,3-benzothiazol-2-amine

C20H19N5O4S — CID 56554121

IUPACN-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-6-nitro-1,3-benzothiazol-2-amine
SMILESCOc1cc(OC)cc(C(Nc2nc3ccc([N+](=O)[O-])cc3s2)c2nccn2C)c1
InChIInChI=1S/C20H19N5O4S/c1-24-7-6-21-19(24)18(12-8-14(28-2)11-15(9-12)29-3)23-20-22-16-5-4-13(25(26)27)10-17(16)30-20/h4-11,18H,1-3H3,(H,22,23)
InChIKeyIMRSDECSOXULFD-UHFFFAOYSA-N
MW425.47 g/mol
LogP4.16
Rot. Bonds7

About N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-6-nitro-1,3-benzothiazol-2-amine

N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-6-nitro-1,3-benzothiazol-2-amine (PubChem CID 56554121) has the molecular formula C20H19N5O4S and a molecular weight of 425.47 g/mol. Its IUPAC name is N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-6-nitro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-6-nitro-1,3-benzothiazol-2-amine
PubChem CID56554121
Molecular FormulaC20H19N5O4S
Molecular Weight425.47 g/mol
Exact Mass425.12
IUPAC NameN-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-6-nitro-1,3-benzothiazol-2-amine
SMILESCOc1cc(OC)cc(C(Nc2nc3ccc([N+](=O)[O-])cc3s2)c2nccn2C)c1
InChIInChI=1S/C20H19N5O4S/c1-24-7-6-21-19(24)18(12-8-14(28-2)11-15(9-12)29-3)23-20-22-16-5-4-13(25(26)27)10-17(16)30-20/h4-11,18H,1-3H3,(H,22,23)
InChIKeyIMRSDECSOXULFD-UHFFFAOYSA-N
XLogP4.16
TPSA104.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitropyrimidin-2-amine
CID 133467708
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-nitrobenzamide
CID 134016479
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzamide
CID 51269163
N-[(R)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-methyl-1,2,4-thiadiazol-5-amine
CID 97009077
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 47015013
5-chloro-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 41082791
1-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-nitrophenyl)urea
CID 17493786
4-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 4180216
N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitroquinolin-8-amine
CID 31539784
N,N-diethyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide
CID 24541736
[4-[[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone
CID 134032227
6-nitro-N-[(1S)-1-pyridin-2-ylethyl]-1,3-benzothiazol-2-amine
CID 95146064

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-6-nitro-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-6-nitro-1,3-benzothiazol-2-amine (CID 56554121) is N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-6-nitro-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-6-nitro-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-6-nitro-1,3-benzothiazol-2-amine is COc1cc(OC)cc(C(Nc2nc3ccc([N+](=O)[O-])cc3s2)c2nccn2C)c1.
What is the InChIKey of N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-6-nitro-1,3-benzothiazol-2-amine?
The InChIKey is IMRSDECSOXULFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S/c1-24-7-6-21-19(24)18(12-8-14(28-2)11-15(9-12)29-3)23-20-22-16-5-4-13(25(26)27)10-17(16)30-20/h4-11,18H,1-3H3,(H,22,23).
What are the key properties of N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-6-nitro-1,3-benzothiazol-2-amine?
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-6-nitro-1,3-benzothiazol-2-amine has a molecular weight of 425.47 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-6-nitro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 56554121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).