6-chloro-N-(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-N-methyl-1,3-benzothiazol-2-amine

C20H17ClFN3S — CID 141305311

IUPAC6-chloro-N-(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-N-methyl-1,3-benzothiazol-2-amine
SMILESCN(c1nc2ccc(Cl)cc2s1)C1CCc2[nH]c3ccc(F)cc3c2C1
InChIInChI=1S/C20H17ClFN3S/c1-25(20-24-18-5-2-11(21)8-19(18)26-20)13-4-7-17-15(10-13)14-9-12(22)3-6-16(14)23-17/h2-3,5-6,8-9,13,23H,4,7,10H2,1H3
InChIKeyJQCBWDBRTDVLQV-UHFFFAOYSA-N
MW385.90 g/mol
LogP5.56
Rot. Bonds2

About 6-chloro-N-(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-N-methyl-1,3-benzothiazol-2-amine

6-chloro-N-(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-N-methyl-1,3-benzothiazol-2-amine (PubChem CID 141305311) has the molecular formula C20H17ClFN3S and a molecular weight of 385.90 g/mol. Its IUPAC name is 6-chloro-N-(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-N-methyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-chloro-N-(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-N-methyl-1,3-benzothiazol-2-amine
PubChem CID141305311
Molecular FormulaC20H17ClFN3S
Molecular Weight385.90 g/mol
Exact Mass385.08
IUPAC Name6-chloro-N-(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-N-methyl-1,3-benzothiazol-2-amine
SMILESCN(c1nc2ccc(Cl)cc2s1)C1CCc2[nH]c3ccc(F)cc3c2C1
InChIInChI=1S/C20H17ClFN3S/c1-25(20-24-18-5-2-11(21)8-19(18)26-20)13-4-7-17-15(10-13)14-9-12(22)3-6-16(14)23-17/h2-3,5-6,8-9,13,23H,4,7,10H2,1H3
InChIKeyJQCBWDBRTDVLQV-UHFFFAOYSA-N
XLogP5.56
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.90
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-N-methyl-1,3-benzothiazol-2-amine?
The IUPAC name of 6-chloro-N-(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-N-methyl-1,3-benzothiazol-2-amine (CID 141305311) is 6-chloro-N-(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-N-methyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-chloro-N-(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-N-methyl-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-chloro-N-(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-N-methyl-1,3-benzothiazol-2-amine is CN(c1nc2ccc(Cl)cc2s1)C1CCc2[nH]c3ccc(F)cc3c2C1.
What is the InChIKey of 6-chloro-N-(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-N-methyl-1,3-benzothiazol-2-amine?
The InChIKey is JQCBWDBRTDVLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3S/c1-25(20-24-18-5-2-11(21)8-19(18)26-20)13-4-7-17-15(10-13)14-9-12(22)3-6-16(14)23-17/h2-3,5-6,8-9,13,23H,4,7,10H2,1H3.
What are the key properties of 6-chloro-N-(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-N-methyl-1,3-benzothiazol-2-amine?
6-chloro-N-(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-N-methyl-1,3-benzothiazol-2-amine has a molecular weight of 385.90 g/mol, XLogP of 5.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-N-methyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 141305311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).