N-[(3,4-dichlorophenyl)methyl]-1,3-benzothiazol-2-amine

C14H10Cl2N2S — CID 142733943

IUPACN-[(3,4-dichlorophenyl)methyl]-1,3-benzothiazol-2-amine
SMILESClc1ccc(CNc2nc3ccccc3s2)cc1Cl
InChIInChI=1S/C14H10Cl2N2S/c15-10-6-5-9(7-11(10)16)8-17-14-18-12-3-1-2-4-13(12)19-14/h1-7H,8H2,(H,17,18)
InChIKeyNQAQEBODRICRRJ-UHFFFAOYSA-N
MW309.22 g/mol
LogP5.22
Rot. Bonds3

About N-[(3,4-dichlorophenyl)methyl]-1,3-benzothiazol-2-amine

N-[(3,4-dichlorophenyl)methyl]-1,3-benzothiazol-2-amine (PubChem CID 142733943) has the molecular formula C14H10Cl2N2S and a molecular weight of 309.22 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-1,3-benzothiazol-2-amine
PubChem CID142733943
Molecular FormulaC14H10Cl2N2S
Molecular Weight309.22 g/mol
Exact Mass307.99
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-1,3-benzothiazol-2-amine
SMILESClc1ccc(CNc2nc3ccccc3s2)cc1Cl
InChIInChI=1S/C14H10Cl2N2S/c15-10-6-5-9(7-11(10)16)8-17-14-18-12-3-1-2-4-13(12)19-14/h1-7H,8H2,(H,17,18)
InChIKeyNQAQEBODRICRRJ-UHFFFAOYSA-N
XLogP5.22
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.22
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-(chloromethyl)phenyl]methyl]-1,3-benzothiazol-2-amine
CID 65028278
N-benzyl-1,3-benzothiazol-2-amine
CID 617555
N-[[4-(2-aminoethyl)phenyl]methyl]-1,3-benzothiazol-2-amine
CID 62503193
4-[(1,3-benzothiazol-2-ylamino)methyl]benzonitrile
CID 47267559
N,6-dibenzyl-1,3-benzothiazol-2-amine
CID 82548710
N-[(2-methylphenyl)methyl]-1,3-benzothiazol-2-amine
CID 32680270
N-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-amine
CID 42281689
1-[3-[(1,3-benzothiazol-2-ylamino)methyl]phenyl]-N-methylmethanesulfonamide
CID 47087694
2-N-[(4-chlorophenyl)methyl]-1,3-benzothiazole-2,6-diamine
CID 63231401
6-chloro-N-[(4-fluorophenyl)methyl]-1,3-benzothiazol-2-amine
CID 935527
6-chloro-N-[(4-ethylphenyl)methyl]-1,3-benzothiazol-2-amine
CID 106900344
2-(1,3-benzothiazol-2-ylamino)ethanethiol;hydrochloride
CID 44537905

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-1,3-benzothiazol-2-amine (CID 142733943) is N-[(3,4-dichlorophenyl)methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-1,3-benzothiazol-2-amine is Clc1ccc(CNc2nc3ccccc3s2)cc1Cl.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-1,3-benzothiazol-2-amine?
The InChIKey is NQAQEBODRICRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N2S/c15-10-6-5-9(7-11(10)16)8-17-14-18-12-3-1-2-4-13(12)19-14/h1-7H,8H2,(H,17,18).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-1,3-benzothiazol-2-amine?
N-[(3,4-dichlorophenyl)methyl]-1,3-benzothiazol-2-amine has a molecular weight of 309.22 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 142733943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).