2-methyl-5-N-(2,4,5-trichlorophenyl)-1,3-benzothiazole-5,6-diamine

C14H10Cl3N3S — CID 43450525

IUPAC2-methyl-5-N-(2,4,5-trichlorophenyl)-1,3-benzothiazole-5,6-diamine
SMILESCc1nc2cc(Nc3cc(Cl)c(Cl)cc3Cl)c(N)cc2s1
InChIInChI=1S/C14H10Cl3N3S/c1-6-19-13-5-12(10(18)4-14(13)21-6)20-11-3-8(16)7(15)2-9(11)17/h2-5,20H,18H2,1H3
InChIKeyBPTDCIDTSDHDFA-UHFFFAOYSA-N
MW358.68 g/mol
LogP5.89
Rot. Bonds2

About 2-methyl-5-N-(2,4,5-trichlorophenyl)-1,3-benzothiazole-5,6-diamine

2-methyl-5-N-(2,4,5-trichlorophenyl)-1,3-benzothiazole-5,6-diamine (PubChem CID 43450525) has the molecular formula C14H10Cl3N3S and a molecular weight of 358.68 g/mol. Its IUPAC name is 2-methyl-5-N-(2,4,5-trichlorophenyl)-1,3-benzothiazole-5,6-diamine.

Molecular Properties

Compound Name2-methyl-5-N-(2,4,5-trichlorophenyl)-1,3-benzothiazole-5,6-diamine
PubChem CID43450525
Molecular FormulaC14H10Cl3N3S
Molecular Weight358.68 g/mol
Exact Mass356.97
IUPAC Name2-methyl-5-N-(2,4,5-trichlorophenyl)-1,3-benzothiazole-5,6-diamine
SMILESCc1nc2cc(Nc3cc(Cl)c(Cl)cc3Cl)c(N)cc2s1
InChIInChI=1S/C14H10Cl3N3S/c1-6-19-13-5-12(10(18)4-14(13)21-6)20-11-3-8(16)7(15)2-9(11)17/h2-5,20H,18H2,1H3
InChIKeyBPTDCIDTSDHDFA-UHFFFAOYSA-N
XLogP5.89
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.68
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-N-(2,6-dichlorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 65468508
5-N-(3-chloro-2-fluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 43450598
5-N-(2-chloro-4,6-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 83072875
5-N-(2,5-dimethylphenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 43450560
2-methyl-1,3-benzothiazole-5,6-diamine
CID 43450604
5-N-(4-fluoro-2-methylphenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 43450580
5-N-(4-bromo-2,5-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 107608983
4-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-3-bromobenzonitrile
CID 107787232
5-N-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-1,3-benzothiazole-5,6-diamine
CID 62538245
5-N-(3-bromo-4-fluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 104775598
3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]benzonitrile
CID 43450566
5-N-(4-fluoro-3-methoxyphenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 114837142

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-N-(2,4,5-trichlorophenyl)-1,3-benzothiazole-5,6-diamine?
The IUPAC name of 2-methyl-5-N-(2,4,5-trichlorophenyl)-1,3-benzothiazole-5,6-diamine (CID 43450525) is 2-methyl-5-N-(2,4,5-trichlorophenyl)-1,3-benzothiazole-5,6-diamine.
What is the SMILES notation for 2-methyl-5-N-(2,4,5-trichlorophenyl)-1,3-benzothiazole-5,6-diamine?
The canonical SMILES for 2-methyl-5-N-(2,4,5-trichlorophenyl)-1,3-benzothiazole-5,6-diamine is Cc1nc2cc(Nc3cc(Cl)c(Cl)cc3Cl)c(N)cc2s1.
What is the InChIKey of 2-methyl-5-N-(2,4,5-trichlorophenyl)-1,3-benzothiazole-5,6-diamine?
The InChIKey is BPTDCIDTSDHDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl3N3S/c1-6-19-13-5-12(10(18)4-14(13)21-6)20-11-3-8(16)7(15)2-9(11)17/h2-5,20H,18H2,1H3.
What are the key properties of 2-methyl-5-N-(2,4,5-trichlorophenyl)-1,3-benzothiazole-5,6-diamine?
2-methyl-5-N-(2,4,5-trichlorophenyl)-1,3-benzothiazole-5,6-diamine has a molecular weight of 358.68 g/mol, XLogP of 5.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-N-(2,4,5-trichlorophenyl)-1,3-benzothiazole-5,6-diamine is sourced from PubChem (CID 43450525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).