N'-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloroethanimidamide

C16H14ClN3S — CID 169367095

IUPACN'-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloroethanimidamide
SMILESCc1ccc(-c2nc3ccccc3s2)cc1/N=C(/N)CCl
InChIInChI=1S/C16H14ClN3S/c1-10-6-7-11(8-13(10)19-15(18)9-17)16-20-12-4-2-3-5-14(12)21-16/h2-8H,9H2,1H3,(H2,18,19)
InChIKeyDGPGFUOLGRLRTE-UHFFFAOYSA-N
MW315.83 g/mol
LogP4.50
Rot. Bonds3

About N'-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloroethanimidamide

N'-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloroethanimidamide (PubChem CID 169367095) has the molecular formula C16H14ClN3S and a molecular weight of 315.83 g/mol. Its IUPAC name is N'-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloroethanimidamide.

Molecular Properties

Compound NameN'-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloroethanimidamide
PubChem CID169367095
Molecular FormulaC16H14ClN3S
Molecular Weight315.83 g/mol
Exact Mass315.06
IUPAC NameN'-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloroethanimidamide
SMILESCc1ccc(-c2nc3ccccc3s2)cc1/N=C(/N)CCl
InChIInChI=1S/C16H14ClN3S/c1-10-6-7-11(8-13(10)19-15(18)9-17)16-20-12-4-2-3-5-14(12)21-16/h2-8H,9H2,1H3,(H2,18,19)
InChIKeyDGPGFUOLGRLRTE-UHFFFAOYSA-N
XLogP4.50
TPSA51.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-(1,3-benzothiazol-2-yl)-2-methylaniline
CID 735970
4-[(1-amino-2-chloroethylidene)amino]-3-(1,3-benzothiazol-2-yl)benzenesulfonic acid
CID 169369084
4-(1,3-benzothiazol-2-yl)benzene-1,2-diol
CID 3027254
2-[4-[4,6-bis[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1,3,5-triazin-2-yl]-3-methylphenyl]-1,3-benzothiazole
CID 139660511
2-(3,4,5-trichlorophenyl)-1,3-benzothiazole
CID 50849600
(2S)-2-aminopropanamide;4-(1,3-benzothiazol-2-yl)-2-methylaniline;hydrochloride
CID 20760355
2-(4-bromo-3-chlorophenyl)-1,3-benzothiazole
CID 94675121
2-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(diaminomethylidene)guanidine
CID 168605977
2-(4-ethylphenyl)-1,3-benzothiazole
CID 17307932
N'-(5-bromo-2-methylphenyl)-2-chloroethanimidamide
CID 169369563
N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-2-chloroacetamide
CID 91683689
5-(1,3-benzothiazol-2-yl)-2-bromoaniline
CID 762786

Frequently Asked Questions

What is the IUPAC name of N'-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloroethanimidamide?
The IUPAC name of N'-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloroethanimidamide (CID 169367095) is N'-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloroethanimidamide.
What is the SMILES notation for N'-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloroethanimidamide?
The canonical SMILES for N'-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloroethanimidamide is Cc1ccc(-c2nc3ccccc3s2)cc1/N=C(/N)CCl.
What is the InChIKey of N'-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloroethanimidamide?
The InChIKey is DGPGFUOLGRLRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3S/c1-10-6-7-11(8-13(10)19-15(18)9-17)16-20-12-4-2-3-5-14(12)21-16/h2-8H,9H2,1H3,(H2,18,19).
What are the key properties of N'-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloroethanimidamide?
N'-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloroethanimidamide has a molecular weight of 315.83 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloroethanimidamide is sourced from PubChem (CID 169367095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).