6-N-cyclopropylsulfanyl-4-fluoro-5-N-(2-fluoro-4-methylphenyl)-1,3-benzothiazole-5,6-diamine

C17H15F2N3S2 — CID 130438195

IUPAC6-N-cyclopropylsulfanyl-4-fluoro-5-N-(2-fluoro-4-methylphenyl)-1,3-benzothiazole-5,6-diamine
SMILESCc1ccc(Nc2c(NSC3CC3)cc3scnc3c2F)c(F)c1
InChIInChI=1S/C17H15F2N3S2/c1-9-2-5-12(11(18)6-9)21-16-13(22-24-10-3-4-10)7-14-17(15(16)19)20-8-23-14/h2,5-8,10,21-22H,3-4H2,1H3
InChIKeyAGZWEROCQYQOJP-UHFFFAOYSA-N
MW363.46 g/mol
LogP5.85
Rot. Bonds5

About 6-N-cyclopropylsulfanyl-4-fluoro-5-N-(2-fluoro-4-methylphenyl)-1,3-benzothiazole-5,6-diamine

6-N-cyclopropylsulfanyl-4-fluoro-5-N-(2-fluoro-4-methylphenyl)-1,3-benzothiazole-5,6-diamine (PubChem CID 130438195) has the molecular formula C17H15F2N3S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 6-N-cyclopropylsulfanyl-4-fluoro-5-N-(2-fluoro-4-methylphenyl)-1,3-benzothiazole-5,6-diamine.

Molecular Properties

Compound Name6-N-cyclopropylsulfanyl-4-fluoro-5-N-(2-fluoro-4-methylphenyl)-1,3-benzothiazole-5,6-diamine
PubChem CID130438195
Molecular FormulaC17H15F2N3S2
Molecular Weight363.46 g/mol
Exact Mass363.07
IUPAC Name6-N-cyclopropylsulfanyl-4-fluoro-5-N-(2-fluoro-4-methylphenyl)-1,3-benzothiazole-5,6-diamine
SMILESCc1ccc(Nc2c(NSC3CC3)cc3scnc3c2F)c(F)c1
InChIInChI=1S/C17H15F2N3S2/c1-9-2-5-12(11(18)6-9)21-16-13(22-24-10-3-4-10)7-14-17(15(16)19)20-8-23-14/h2,5-8,10,21-22H,3-4H2,1H3
InChIKeyAGZWEROCQYQOJP-UHFFFAOYSA-N
XLogP5.85
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.46
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-N-cyclopropylsulfanyl-4-fluoro-5-N-(2-fluoro-4-methylphenyl)-1,3-benzothiazole-5,6-diamine?
The IUPAC name of 6-N-cyclopropylsulfanyl-4-fluoro-5-N-(2-fluoro-4-methylphenyl)-1,3-benzothiazole-5,6-diamine (CID 130438195) is 6-N-cyclopropylsulfanyl-4-fluoro-5-N-(2-fluoro-4-methylphenyl)-1,3-benzothiazole-5,6-diamine.
What is the SMILES notation for 6-N-cyclopropylsulfanyl-4-fluoro-5-N-(2-fluoro-4-methylphenyl)-1,3-benzothiazole-5,6-diamine?
The canonical SMILES for 6-N-cyclopropylsulfanyl-4-fluoro-5-N-(2-fluoro-4-methylphenyl)-1,3-benzothiazole-5,6-diamine is Cc1ccc(Nc2c(NSC3CC3)cc3scnc3c2F)c(F)c1.
What is the InChIKey of 6-N-cyclopropylsulfanyl-4-fluoro-5-N-(2-fluoro-4-methylphenyl)-1,3-benzothiazole-5,6-diamine?
The InChIKey is AGZWEROCQYQOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3S2/c1-9-2-5-12(11(18)6-9)21-16-13(22-24-10-3-4-10)7-14-17(15(16)19)20-8-23-14/h2,5-8,10,21-22H,3-4H2,1H3.
What are the key properties of 6-N-cyclopropylsulfanyl-4-fluoro-5-N-(2-fluoro-4-methylphenyl)-1,3-benzothiazole-5,6-diamine?
6-N-cyclopropylsulfanyl-4-fluoro-5-N-(2-fluoro-4-methylphenyl)-1,3-benzothiazole-5,6-diamine has a molecular weight of 363.46 g/mol, XLogP of 5.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-cyclopropylsulfanyl-4-fluoro-5-N-(2-fluoro-4-methylphenyl)-1,3-benzothiazole-5,6-diamine is sourced from PubChem (CID 130438195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).