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

C16H12BrClFN3S2 — CID 130438746

IUPAC5-N-(4-bromo-2-chlorophenyl)-6-N-cyclopropylsulfanyl-4-fluoro-1,3-benzothiazole-5,6-diamine
SMILESFc1c(Nc2ccc(Br)cc2Cl)c(NSC2CC2)cc2scnc12
InChIInChI=1S/C16H12BrClFN3S2/c17-8-1-4-11(10(18)5-8)21-15-12(22-24-9-2-3-9)6-13-16(14(15)19)20-7-23-13/h1,4-7,9,21-22H,2-3H2
InChIKeyQLSINAXUPNSXCR-UHFFFAOYSA-N
MW444.78 g/mol
LogP6.82
Rot. Bonds5

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

5-N-(4-bromo-2-chlorophenyl)-6-N-cyclopropylsulfanyl-4-fluoro-1,3-benzothiazole-5,6-diamine (PubChem CID 130438746) has the molecular formula C16H12BrClFN3S2 and a molecular weight of 444.78 g/mol. Its IUPAC name is 5-N-(4-bromo-2-chlorophenyl)-6-N-cyclopropylsulfanyl-4-fluoro-1,3-benzothiazole-5,6-diamine.

Molecular Properties

Compound Name5-N-(4-bromo-2-chlorophenyl)-6-N-cyclopropylsulfanyl-4-fluoro-1,3-benzothiazole-5,6-diamine
PubChem CID130438746
Molecular FormulaC16H12BrClFN3S2
Molecular Weight444.78 g/mol
Exact Mass442.93
IUPAC Name5-N-(4-bromo-2-chlorophenyl)-6-N-cyclopropylsulfanyl-4-fluoro-1,3-benzothiazole-5,6-diamine
SMILESFc1c(Nc2ccc(Br)cc2Cl)c(NSC2CC2)cc2scnc12
InChIInChI=1S/C16H12BrClFN3S2/c17-8-1-4-11(10(18)5-8)21-15-12(22-24-9-2-3-9)6-13-16(14(15)19)20-7-23-13/h1,4-7,9,21-22H,2-3H2
InChIKeyQLSINAXUPNSXCR-UHFFFAOYSA-N
XLogP6.82
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.78
LogP ≤ 56.82
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 5-N-(4-bromo-2-chlorophenyl)-6-N-cyclopropylsulfanyl-4-fluoro-1,3-benzothiazole-5,6-diamine?
The IUPAC name of 5-N-(4-bromo-2-chlorophenyl)-6-N-cyclopropylsulfanyl-4-fluoro-1,3-benzothiazole-5,6-diamine (CID 130438746) is 5-N-(4-bromo-2-chlorophenyl)-6-N-cyclopropylsulfanyl-4-fluoro-1,3-benzothiazole-5,6-diamine.
What is the SMILES notation for 5-N-(4-bromo-2-chlorophenyl)-6-N-cyclopropylsulfanyl-4-fluoro-1,3-benzothiazole-5,6-diamine?
The canonical SMILES for 5-N-(4-bromo-2-chlorophenyl)-6-N-cyclopropylsulfanyl-4-fluoro-1,3-benzothiazole-5,6-diamine is Fc1c(Nc2ccc(Br)cc2Cl)c(NSC2CC2)cc2scnc12.
What is the InChIKey of 5-N-(4-bromo-2-chlorophenyl)-6-N-cyclopropylsulfanyl-4-fluoro-1,3-benzothiazole-5,6-diamine?
The InChIKey is QLSINAXUPNSXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClFN3S2/c17-8-1-4-11(10(18)5-8)21-15-12(22-24-9-2-3-9)6-13-16(14(15)19)20-7-23-13/h1,4-7,9,21-22H,2-3H2.
What are the key properties of 5-N-(4-bromo-2-chlorophenyl)-6-N-cyclopropylsulfanyl-4-fluoro-1,3-benzothiazole-5,6-diamine?
5-N-(4-bromo-2-chlorophenyl)-6-N-cyclopropylsulfanyl-4-fluoro-1,3-benzothiazole-5,6-diamine has a molecular weight of 444.78 g/mol, XLogP of 6.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4-bromo-2-chlorophenyl)-6-N-cyclopropylsulfanyl-4-fluoro-1,3-benzothiazole-5,6-diamine is sourced from PubChem (CID 130438746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).