7-chloro-N-(2-chloro-4-nitrophenyl)-4-methyl-1,3-benzothiazol-2-amine

C14H9Cl2N3O2S — CID 21129901

IUPAC7-chloro-N-(2-chloro-4-nitrophenyl)-4-methyl-1,3-benzothiazol-2-amine
SMILESCc1ccc(Cl)c2sc(Nc3ccc([N+](=O)[O-])cc3Cl)nc12
InChIInChI=1S/C14H9Cl2N3O2S/c1-7-2-4-9(15)13-12(7)18-14(22-13)17-11-5-3-8(19(20)21)6-10(11)16/h2-6H,1H3,(H,17,18)
InChIKeyCOUNQQAQPCKGIM-UHFFFAOYSA-N
MW354.22 g/mol
LogP5.56
Rot. Bonds3

About 7-chloro-N-(2-chloro-4-nitrophenyl)-4-methyl-1,3-benzothiazol-2-amine

7-chloro-N-(2-chloro-4-nitrophenyl)-4-methyl-1,3-benzothiazol-2-amine (PubChem CID 21129901) has the molecular formula C14H9Cl2N3O2S and a molecular weight of 354.22 g/mol. Its IUPAC name is 7-chloro-N-(2-chloro-4-nitrophenyl)-4-methyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name7-chloro-N-(2-chloro-4-nitrophenyl)-4-methyl-1,3-benzothiazol-2-amine
PubChem CID21129901
Molecular FormulaC14H9Cl2N3O2S
Molecular Weight354.22 g/mol
Exact Mass352.98
IUPAC Name7-chloro-N-(2-chloro-4-nitrophenyl)-4-methyl-1,3-benzothiazol-2-amine
SMILESCc1ccc(Cl)c2sc(Nc3ccc([N+](=O)[O-])cc3Cl)nc12
InChIInChI=1S/C14H9Cl2N3O2S/c1-7-2-4-9(15)13-12(7)18-14(22-13)17-11-5-3-8(19(20)21)6-10(11)16/h2-6H,1H3,(H,17,18)
InChIKeyCOUNQQAQPCKGIM-UHFFFAOYSA-N
XLogP5.56
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.22
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

7-chloro-4-methyl-2-(2-methyl-4-nitrobenzene-6-id-1-yl)sulfanyl-1,3-benzothiazole;yttrium
CID 58631992
N-(2-chloro-4-nitrophenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-amine
CID 57406324
N,2-dichloro-4-nitroaniline
CID 57242965
2-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline
CID 47299091
7-chloro-8-methyl-N-(2-methyl-4-nitrophenyl)quinolin-4-amine
CID 43860082
8-chloro-N-(2-chloro-4-nitrophenyl)quinolin-4-amine
CID 43832587
1-chloro-2-methyl-4-nitrobenzene;sulfane
CID 162192887
2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-nitroaniline
CID 43686195
N-(2-chloro-4-iodophenyl)-4-methyl-1,3-benzothiazol-2-amine
CID 107607244
4,7-dimethyl-N-(2-methyl-4-nitrosophenyl)-1,3-benzothiazol-2-amine
CID 89125095
8-chloro-N-(2-methyl-4-nitrophenyl)quinolin-4-amine
CID 43832735
N-(2-methoxy-4-nitrophenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine
CID 87944407

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-(2-chloro-4-nitrophenyl)-4-methyl-1,3-benzothiazol-2-amine?
The IUPAC name of 7-chloro-N-(2-chloro-4-nitrophenyl)-4-methyl-1,3-benzothiazol-2-amine (CID 21129901) is 7-chloro-N-(2-chloro-4-nitrophenyl)-4-methyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for 7-chloro-N-(2-chloro-4-nitrophenyl)-4-methyl-1,3-benzothiazol-2-amine?
The canonical SMILES for 7-chloro-N-(2-chloro-4-nitrophenyl)-4-methyl-1,3-benzothiazol-2-amine is Cc1ccc(Cl)c2sc(Nc3ccc([N+](=O)[O-])cc3Cl)nc12.
What is the InChIKey of 7-chloro-N-(2-chloro-4-nitrophenyl)-4-methyl-1,3-benzothiazol-2-amine?
The InChIKey is COUNQQAQPCKGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2N3O2S/c1-7-2-4-9(15)13-12(7)18-14(22-13)17-11-5-3-8(19(20)21)6-10(11)16/h2-6H,1H3,(H,17,18).
What are the key properties of 7-chloro-N-(2-chloro-4-nitrophenyl)-4-methyl-1,3-benzothiazol-2-amine?
7-chloro-N-(2-chloro-4-nitrophenyl)-4-methyl-1,3-benzothiazol-2-amine has a molecular weight of 354.22 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-(2-chloro-4-nitrophenyl)-4-methyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 21129901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).