5-chloro-N-[(3-nitrophenyl)methyl]-1,3-benzothiazol-4-amine

C14H10ClN3O2S — CID 43674697

IUPAC5-chloro-N-[(3-nitrophenyl)methyl]-1,3-benzothiazol-4-amine
SMILESO=[N+]([O-])c1cccc(CNc2c(Cl)ccc3scnc23)c1
InChIInChI=1S/C14H10ClN3O2S/c15-11-4-5-12-14(17-8-21-12)13(11)16-7-9-2-1-3-10(6-9)18(19)20/h1-6,8,16H,7H2
InChIKeyVPJTWDUNWHDEIU-UHFFFAOYSA-N
MW319.77 g/mol
LogP4.47
Rot. Bonds4

About 5-chloro-N-[(3-nitrophenyl)methyl]-1,3-benzothiazol-4-amine

5-chloro-N-[(3-nitrophenyl)methyl]-1,3-benzothiazol-4-amine (PubChem CID 43674697) has the molecular formula C14H10ClN3O2S and a molecular weight of 319.77 g/mol. Its IUPAC name is 5-chloro-N-[(3-nitrophenyl)methyl]-1,3-benzothiazol-4-amine.

Molecular Properties

Compound Name5-chloro-N-[(3-nitrophenyl)methyl]-1,3-benzothiazol-4-amine
PubChem CID43674697
Molecular FormulaC14H10ClN3O2S
Molecular Weight319.77 g/mol
Exact Mass319.02
IUPAC Name5-chloro-N-[(3-nitrophenyl)methyl]-1,3-benzothiazol-4-amine
SMILESO=[N+]([O-])c1cccc(CNc2c(Cl)ccc3scnc23)c1
InChIInChI=1S/C14H10ClN3O2S/c15-11-4-5-12-14(17-8-21-12)13(11)16-7-9-2-1-3-10(6-9)18(19)20/h1-6,8,16H,7H2
InChIKeyVPJTWDUNWHDEIU-UHFFFAOYSA-N
XLogP4.47
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 54.47
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

5-chloro-N-[(3,4-dichlorophenyl)methyl]-1,3-benzothiazol-4-amine
CID 43674738
5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-1,3-benzothiazol-4-amine
CID 106816279
5-chloro-N-[(3,5-dimethylphenyl)methyl]-1,3-benzothiazol-4-amine
CID 63427985
5-chloro-N-[(3,4,5-trifluorophenyl)methyl]-1,3-benzothiazol-4-amine
CID 63051536
N-[(4-bromo-3-methylphenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine
CID 66473596
5-chloro-N-[(2,3-dichlorophenyl)methyl]-1,3-benzothiazol-4-amine
CID 43674721
4-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-2-methoxyphenol
CID 43674733
5-bromo-3-chloro-N-[(3-nitrophenyl)methyl]pyridin-2-amine
CID 103580153
N-[(2-bromophenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine
CID 43674813
N-[(3-aminothiophen-2-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine
CID 66385331
5-chloro-N-[(2,4,6-trimethylphenyl)methyl]-1,3-benzothiazol-4-amine
CID 43674748
N-[(3-bromofuran-2-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine
CID 106885126

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3-nitrophenyl)methyl]-1,3-benzothiazol-4-amine?
The IUPAC name of 5-chloro-N-[(3-nitrophenyl)methyl]-1,3-benzothiazol-4-amine (CID 43674697) is 5-chloro-N-[(3-nitrophenyl)methyl]-1,3-benzothiazol-4-amine.
What is the SMILES notation for 5-chloro-N-[(3-nitrophenyl)methyl]-1,3-benzothiazol-4-amine?
The canonical SMILES for 5-chloro-N-[(3-nitrophenyl)methyl]-1,3-benzothiazol-4-amine is O=[N+]([O-])c1cccc(CNc2c(Cl)ccc3scnc23)c1.
What is the InChIKey of 5-chloro-N-[(3-nitrophenyl)methyl]-1,3-benzothiazol-4-amine?
The InChIKey is VPJTWDUNWHDEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O2S/c15-11-4-5-12-14(17-8-21-12)13(11)16-7-9-2-1-3-10(6-9)18(19)20/h1-6,8,16H,7H2.
What are the key properties of 5-chloro-N-[(3-nitrophenyl)methyl]-1,3-benzothiazol-4-amine?
5-chloro-N-[(3-nitrophenyl)methyl]-1,3-benzothiazol-4-amine has a molecular weight of 319.77 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3-nitrophenyl)methyl]-1,3-benzothiazol-4-amine is sourced from PubChem (CID 43674697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).