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

C14H11F2N3S — CID 43450533

IUPAC5-N-(2,5-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
SMILESCc1nc2cc(Nc3cc(F)ccc3F)c(N)cc2s1
InChIInChI=1S/C14H11F2N3S/c1-7-18-13-6-12(10(17)5-14(13)20-7)19-11-4-8(15)2-3-9(11)16/h2-6,19H,17H2,1H3
InChIKeyTWWYEPHZCYZNBK-UHFFFAOYSA-N
MW291.33 g/mol
LogP4.21
Rot. Bonds2

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

5-N-(2,5-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine (PubChem CID 43450533) has the molecular formula C14H11F2N3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 5-N-(2,5-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine.

Molecular Properties

Compound Name5-N-(2,5-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
PubChem CID43450533
Molecular FormulaC14H11F2N3S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Name5-N-(2,5-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
SMILESCc1nc2cc(Nc3cc(F)ccc3F)c(N)cc2s1
InChIInChI=1S/C14H11F2N3S/c1-7-18-13-6-12(10(17)5-14(13)20-7)19-11-4-8(15)2-3-9(11)16/h2-6,19H,17H2,1H3
InChIKeyTWWYEPHZCYZNBK-UHFFFAOYSA-N
XLogP4.21
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-N-(2,5-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine?
The IUPAC name of 5-N-(2,5-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine (CID 43450533) is 5-N-(2,5-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine.
What is the SMILES notation for 5-N-(2,5-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine?
The canonical SMILES for 5-N-(2,5-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine is Cc1nc2cc(Nc3cc(F)ccc3F)c(N)cc2s1.
What is the InChIKey of 5-N-(2,5-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine?
The InChIKey is TWWYEPHZCYZNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3S/c1-7-18-13-6-12(10(17)5-14(13)20-7)19-11-4-8(15)2-3-9(11)16/h2-6,19H,17H2,1H3.
What are the key properties of 5-N-(2,5-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine?
5-N-(2,5-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine has a molecular weight of 291.33 g/mol, XLogP of 4.21, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2,5-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine is sourced from PubChem (CID 43450533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).