4-(3-chlorophenyl)-5-fluoro-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;4-(3-chlorophenyl)-5-fluoro-6-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,3-benzothiazole;cyclopentane;methane;hydrochloride

C49H49Cl3F3N5S2 — CID 159597825

IUPAC4-(3-chlorophenyl)-5-fluoro-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;4-(3-chlorophenyl)-5-fluoro-6-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,3-benzothiazole;cyclopentane;methane;hydrochloride
SMILESC.C.C1CCCC1.Cl.Fc1c(Cc2ccc(N3CCCC3)nc2)cc2scnc2c1-c1cccc(Cl)c1.Fc1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1
InChIInChI=1S/C23H19ClFN3S.C19H11ClF2N2S.C5H10.2CH4.ClH/c24-18-5-3-4-16(11-18)21-22(25)17(12-19-23(21)27-14-29-19)10-15-6-7-20(26-13-15)28-8-1-2-9-28;20-14-3-1-2-12(7-14)17-18(22)13(8-15-19(17)24-10-25-15)6-11-4-5-16(21)23-9-11;1-2-4-5-3-1;;;/h3-7,11-14H,1-2,8-10H2;1-5,7-10H,6H2;1-5H2;2*1H4;1H
InChIKeyQEBMVSKJSNLPCF-UHFFFAOYSA-N
MW935.45 g/mol
LogP15.87
Rot. Bonds7

About 4-(3-chlorophenyl)-5-fluoro-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;4-(3-chlorophenyl)-5-fluoro-6-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,3-benzothiazole;cyclopentane;methane;hydrochloride

4-(3-chlorophenyl)-5-fluoro-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;4-(3-chlorophenyl)-5-fluoro-6-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,3-benzothiazole;cyclopentane;methane;hydrochloride (PubChem CID 159597825) has the molecular formula C49H49Cl3F3N5S2 and a molecular weight of 935.45 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-5-fluoro-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;4-(3-chlorophenyl)-5-fluoro-6-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,3-benzothiazole;cyclopentane;methane;hydrochloride.

Molecular Properties

Compound Name4-(3-chlorophenyl)-5-fluoro-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;4-(3-chlorophenyl)-5-fluoro-6-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,3-benzothiazole;cyclopentane;methane;hydrochloride
PubChem CID159597825
Molecular FormulaC49H49Cl3F3N5S2
Molecular Weight935.45 g/mol
Exact Mass933.24
IUPAC Name4-(3-chlorophenyl)-5-fluoro-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;4-(3-chlorophenyl)-5-fluoro-6-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,3-benzothiazole;cyclopentane;methane;hydrochloride
SMILESC.C.C1CCCC1.Cl.Fc1c(Cc2ccc(N3CCCC3)nc2)cc2scnc2c1-c1cccc(Cl)c1.Fc1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1
InChIInChI=1S/C23H19ClFN3S.C19H11ClF2N2S.C5H10.2CH4.ClH/c24-18-5-3-4-16(11-18)21-22(25)17(12-19-23(21)27-14-29-19)10-15-6-7-20(26-13-15)28-8-1-2-9-28;20-14-3-1-2-12(7-14)17-18(22)13(8-15-19(17)24-10-25-15)6-11-4-5-16(21)23-9-11;1-2-4-5-3-1;;;/h3-7,11-14H,1-2,8-10H2;1-5,7-10H,6H2;1-5H2;2*1H4;1H
InChIKeyQEBMVSKJSNLPCF-UHFFFAOYSA-N
XLogP15.87
TPSA54.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.45
LogP ≤ 515.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-(3-chlorophenyl)-5-fluoro-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;4-(3-chlorophenyl)-5-fluoro-6-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,3-benzothiazole;cyclopentane;methane;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-5-fluoro-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;4-(3-chlorophenyl)-5-fluoro-6-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,3-benzothiazole;cyclopentane;methane;hydrochloride?
The IUPAC name of 4-(3-chlorophenyl)-5-fluoro-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;4-(3-chlorophenyl)-5-fluoro-6-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,3-benzothiazole;cyclopentane;methane;hydrochloride (CID 159597825) is 4-(3-chlorophenyl)-5-fluoro-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;4-(3-chlorophenyl)-5-fluoro-6-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,3-benzothiazole;cyclopentane;methane;hydrochloride.
What is the SMILES notation for 4-(3-chlorophenyl)-5-fluoro-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;4-(3-chlorophenyl)-5-fluoro-6-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,3-benzothiazole;cyclopentane;methane;hydrochloride?
The canonical SMILES for 4-(3-chlorophenyl)-5-fluoro-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;4-(3-chlorophenyl)-5-fluoro-6-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,3-benzothiazole;cyclopentane;methane;hydrochloride is C.C.C1CCCC1.Cl.Fc1c(Cc2ccc(N3CCCC3)nc2)cc2scnc2c1-c1cccc(Cl)c1.Fc1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1.
What is the InChIKey of 4-(3-chlorophenyl)-5-fluoro-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;4-(3-chlorophenyl)-5-fluoro-6-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,3-benzothiazole;cyclopentane;methane;hydrochloride?
The InChIKey is QEBMVSKJSNLPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3S.C19H11ClF2N2S.C5H10.2CH4.ClH/c24-18-5-3-4-16(11-18)21-22(25)17(12-19-23(21)27-14-29-19)10-15-6-7-20(26-13-15)28-8-1-2-9-28;20-14-3-1-2-12(7-14)17-18(22)13(8-15-19(17)24-10-25-15)6-11-4-5-16(21)23-9-11;1-2-4-5-3-1;;;/h3-7,11-14H,1-2,8-10H2;1-5,7-10H,6H2;1-5H2;2*1H4;1H.
What are the key properties of 4-(3-chlorophenyl)-5-fluoro-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;4-(3-chlorophenyl)-5-fluoro-6-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,3-benzothiazole;cyclopentane;methane;hydrochloride?
4-(3-chlorophenyl)-5-fluoro-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;4-(3-chlorophenyl)-5-fluoro-6-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,3-benzothiazole;cyclopentane;methane;hydrochloride has a molecular weight of 935.45 g/mol, XLogP of 15.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-5-fluoro-6-[(6-fluoro-3-pyridinyl)methyl]-1,3-benzothiazole;4-(3-chlorophenyl)-5-fluoro-6-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,3-benzothiazole;cyclopentane;methane;hydrochloride is sourced from PubChem (CID 159597825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).