4-chloro-2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonitrile

C18H15ClFN3S — CID 89154282

IUPAC4-chloro-2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonitrile
SMILESCC(C)(CNc1nc2c(Cl)cc(C#N)cc2s1)c1ccc(F)cc1
InChIInChI=1S/C18H15ClFN3S/c1-18(2,12-3-5-13(20)6-4-12)10-22-17-23-16-14(19)7-11(9-21)8-15(16)24-17/h3-8H,10H2,1-2H3,(H,22,23)
InChIKeyVWVOIHNMXKVJMV-UHFFFAOYSA-N
MW359.86 g/mol
LogP5.35
Rot. Bonds4

About 4-chloro-2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonitrile

4-chloro-2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonitrile (PubChem CID 89154282) has the molecular formula C18H15ClFN3S and a molecular weight of 359.86 g/mol. Its IUPAC name is 4-chloro-2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonitrile
PubChem CID89154282
Molecular FormulaC18H15ClFN3S
Molecular Weight359.86 g/mol
Exact Mass359.07
IUPAC Name4-chloro-2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonitrile
SMILESCC(C)(CNc1nc2c(Cl)cc(C#N)cc2s1)c1ccc(F)cc1
InChIInChI=1S/C18H15ClFN3S/c1-18(2,12-3-5-13(20)6-4-12)10-22-17-23-16-14(19)7-11(9-21)8-15(16)24-17/h3-8H,10H2,1-2H3,(H,22,23)
InChIKeyVWVOIHNMXKVJMV-UHFFFAOYSA-N
XLogP5.35
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.86
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonitrile?
The IUPAC name of 4-chloro-2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonitrile (CID 89154282) is 4-chloro-2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonitrile.
What is the SMILES notation for 4-chloro-2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonitrile?
The canonical SMILES for 4-chloro-2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonitrile is CC(C)(CNc1nc2c(Cl)cc(C#N)cc2s1)c1ccc(F)cc1.
What is the InChIKey of 4-chloro-2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonitrile?
The InChIKey is VWVOIHNMXKVJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3S/c1-18(2,12-3-5-13(20)6-4-12)10-22-17-23-16-14(19)7-11(9-21)8-15(16)24-17/h3-8H,10H2,1-2H3,(H,22,23).
What are the key properties of 4-chloro-2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonitrile?
4-chloro-2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonitrile has a molecular weight of 359.86 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonitrile is sourced from PubChem (CID 89154282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).