N-(1,3-benzothiazol-6-yl)formamide;methylcyclopropane;1-methyl-4-nitrobenzene;hydrochloride

C19H22ClN3O3S — CID 143595084

IUPACN-(1,3-benzothiazol-6-yl)formamide;methylcyclopropane;1-methyl-4-nitrobenzene;hydrochloride
SMILESCC1CC1.Cc1ccc([N+](=O)[O-])cc1.Cl.O=CNc1ccc2ncsc2c1
InChIInChI=1S/C8H6N2OS.C7H7NO2.C4H8.ClH/c11-4-9-6-1-2-7-8(3-6)12-5-10-7;1-6-2-4-7(5-3-6)8(9)10;1-4-2-3-4;/h1-5H,(H,9,11);2-5H,1H3;4H,2-3H2,1H3;1H
InChIKeyNJOWYDPJMGASTA-UHFFFAOYSA-N
MW407.92 g/mol
LogP5.61
Rot. Bonds3

About N-(1,3-benzothiazol-6-yl)formamide;methylcyclopropane;1-methyl-4-nitrobenzene;hydrochloride

N-(1,3-benzothiazol-6-yl)formamide;methylcyclopropane;1-methyl-4-nitrobenzene;hydrochloride (PubChem CID 143595084) has the molecular formula C19H22ClN3O3S and a molecular weight of 407.92 g/mol. Its IUPAC name is N-(1,3-benzothiazol-6-yl)formamide;methylcyclopropane;1-methyl-4-nitrobenzene;hydrochloride.

Molecular Properties

Compound NameN-(1,3-benzothiazol-6-yl)formamide;methylcyclopropane;1-methyl-4-nitrobenzene;hydrochloride
PubChem CID143595084
Molecular FormulaC19H22ClN3O3S
Molecular Weight407.92 g/mol
Exact Mass407.11
IUPAC NameN-(1,3-benzothiazol-6-yl)formamide;methylcyclopropane;1-methyl-4-nitrobenzene;hydrochloride
SMILESCC1CC1.Cc1ccc([N+](=O)[O-])cc1.Cl.O=CNc1ccc2ncsc2c1
InChIInChI=1S/C8H6N2OS.C7H7NO2.C4H8.ClH/c11-4-9-6-1-2-7-8(3-6)12-5-10-7;1-6-2-4-7(5-3-6)8(9)10;1-4-2-3-4;/h1-5H,(H,9,11);2-5H,1H3;4H,2-3H2,1H3;1H
InChIKeyNJOWYDPJMGASTA-UHFFFAOYSA-N
XLogP5.61
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.92
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

N-(4-nitrophenyl)-1,3-benzothiazol-6-amine
CID 112840853
(4-nitrophenyl) N-(1,3-benzothiazol-6-yl)carbamate
CID 59671611
N-(2-fluoro-4-nitrophenyl)-1,3-benzothiazol-6-amine
CID 112840865
methane;6-methyl-1,3-benzothiazole;methylcyclohexane
CID 158733044
N-(1,3-benzothiazol-6-yl)-4-methylbenzamide
CID 2337792
N-[(4-methylphenyl)methyl]-1,3-benzothiazol-6-amine
CID 103818874
6-bromo-1,3-benzothiazole;nitrobenzene
CID 160916234
1,3-dinitrobenzene;N-(3-methylphenyl)formamide
CID 174339659
N-(2-nitrophenyl)-1,3-benzothiazol-6-amine
CID 112840854
N-[(4-aminocyclohexyl)methyl]-1,3-benzothiazol-6-amine
CID 59230547
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
CID 55170524

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-6-yl)formamide;methylcyclopropane;1-methyl-4-nitrobenzene;hydrochloride?
The IUPAC name of N-(1,3-benzothiazol-6-yl)formamide;methylcyclopropane;1-methyl-4-nitrobenzene;hydrochloride (CID 143595084) is N-(1,3-benzothiazol-6-yl)formamide;methylcyclopropane;1-methyl-4-nitrobenzene;hydrochloride.
What is the SMILES notation for N-(1,3-benzothiazol-6-yl)formamide;methylcyclopropane;1-methyl-4-nitrobenzene;hydrochloride?
The canonical SMILES for N-(1,3-benzothiazol-6-yl)formamide;methylcyclopropane;1-methyl-4-nitrobenzene;hydrochloride is CC1CC1.Cc1ccc([N+](=O)[O-])cc1.Cl.O=CNc1ccc2ncsc2c1.
What is the InChIKey of N-(1,3-benzothiazol-6-yl)formamide;methylcyclopropane;1-methyl-4-nitrobenzene;hydrochloride?
The InChIKey is NJOWYDPJMGASTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2OS.C7H7NO2.C4H8.ClH/c11-4-9-6-1-2-7-8(3-6)12-5-10-7;1-6-2-4-7(5-3-6)8(9)10;1-4-2-3-4;/h1-5H,(H,9,11);2-5H,1H3;4H,2-3H2,1H3;1H.
What are the key properties of N-(1,3-benzothiazol-6-yl)formamide;methylcyclopropane;1-methyl-4-nitrobenzene;hydrochloride?
N-(1,3-benzothiazol-6-yl)formamide;methylcyclopropane;1-methyl-4-nitrobenzene;hydrochloride has a molecular weight of 407.92 g/mol, XLogP of 5.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-6-yl)formamide;methylcyclopropane;1-methyl-4-nitrobenzene;hydrochloride is sourced from PubChem (CID 143595084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).