N-(4-fluorophenyl)-5,5a-dimethyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine

C22H25FN2S — CID 171447840

IUPACN-(4-fluorophenyl)-5,5a-dimethyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine
SMILESC=C(C)C1CC=C2c3sc(Nc4ccc(F)cc4)nc3CC(C)C2(C)C1
InChIInChI=1S/C22H25FN2S/c1-13(2)15-5-10-18-20-19(11-14(3)22(18,4)12-15)25-21(26-20)24-17-8-6-16(23)7-9-17/h6-10,14-15H,1,5,11-12H2,2-4H3,(H,24,25)
InChIKeySOMXSOKEEIHVPF-UHFFFAOYSA-N
MW368.52 g/mol
LogP6.59
Rot. Bonds3

About N-(4-fluorophenyl)-5,5a-dimethyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine

N-(4-fluorophenyl)-5,5a-dimethyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine (PubChem CID 171447840) has the molecular formula C22H25FN2S and a molecular weight of 368.52 g/mol. Its IUPAC name is N-(4-fluorophenyl)-5,5a-dimethyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-5,5a-dimethyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine
PubChem CID171447840
Molecular FormulaC22H25FN2S
Molecular Weight368.52 g/mol
Exact Mass368.17
IUPAC NameN-(4-fluorophenyl)-5,5a-dimethyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine
SMILESC=C(C)C1CC=C2c3sc(Nc4ccc(F)cc4)nc3CC(C)C2(C)C1
InChIInChI=1S/C22H25FN2S/c1-13(2)15-5-10-18-20-19(11-14(3)22(18,4)12-15)25-21(26-20)24-17-8-6-16(23)7-9-17/h6-10,14-15H,1,5,11-12H2,2-4H3,(H,24,25)
InChIKeySOMXSOKEEIHVPF-UHFFFAOYSA-N
XLogP6.59
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-5,5a-dimethyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine?
The IUPAC name of N-(4-fluorophenyl)-5,5a-dimethyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine (CID 171447840) is N-(4-fluorophenyl)-5,5a-dimethyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine.
What is the SMILES notation for N-(4-fluorophenyl)-5,5a-dimethyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine?
The canonical SMILES for N-(4-fluorophenyl)-5,5a-dimethyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine is C=C(C)C1CC=C2c3sc(Nc4ccc(F)cc4)nc3CC(C)C2(C)C1.
What is the InChIKey of N-(4-fluorophenyl)-5,5a-dimethyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine?
The InChIKey is SOMXSOKEEIHVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2S/c1-13(2)15-5-10-18-20-19(11-14(3)22(18,4)12-15)25-21(26-20)24-17-8-6-16(23)7-9-17/h6-10,14-15H,1,5,11-12H2,2-4H3,(H,24,25).
What are the key properties of N-(4-fluorophenyl)-5,5a-dimethyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine?
N-(4-fluorophenyl)-5,5a-dimethyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine has a molecular weight of 368.52 g/mol, XLogP of 6.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-5,5a-dimethyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine is sourced from PubChem (CID 171447840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).