4-(4-tert-butylphenyl)-2-(2-chloro-6-fluorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]thiazine

C23H25ClFNS — CID 15346458

IUPAC4-(4-tert-butylphenyl)-2-(2-chloro-6-fluorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]thiazine
SMILESCC(C)(C)c1ccc(C2N=C(c3c(F)cccc3Cl)SC3CCCC32)cc1
InChIInChI=1S/C23H25ClFNS/c1-23(2,3)15-12-10-14(11-13-15)21-16-6-4-9-19(16)27-22(26-21)20-17(24)7-5-8-18(20)25/h5,7-8,10-13,16,19,21H,4,6,9H2,1-3H3
InChIKeyDLIGNKLKWVSUKN-UHFFFAOYSA-N
MW401.98 g/mol
LogP7.18
Rot. Bonds2

About 4-(4-tert-butylphenyl)-2-(2-chloro-6-fluorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]thiazine

4-(4-tert-butylphenyl)-2-(2-chloro-6-fluorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]thiazine (PubChem CID 15346458) has the molecular formula C23H25ClFNS and a molecular weight of 401.98 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-2-(2-chloro-6-fluorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]thiazine.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-2-(2-chloro-6-fluorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]thiazine
PubChem CID15346458
Molecular FormulaC23H25ClFNS
Molecular Weight401.98 g/mol
Exact Mass401.14
IUPAC Name4-(4-tert-butylphenyl)-2-(2-chloro-6-fluorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]thiazine
SMILESCC(C)(C)c1ccc(C2N=C(c3c(F)cccc3Cl)SC3CCCC32)cc1
InChIInChI=1S/C23H25ClFNS/c1-23(2,3)15-12-10-14(11-13-15)21-16-6-4-9-19(16)27-22(26-21)20-17(24)7-5-8-18(20)25/h5,7-8,10-13,16,19,21H,4,6,9H2,1-3H3
InChIKeyDLIGNKLKWVSUKN-UHFFFAOYSA-N
XLogP7.18
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.98
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-2-(2-chloro-6-fluorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]thiazine?
The IUPAC name of 4-(4-tert-butylphenyl)-2-(2-chloro-6-fluorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]thiazine (CID 15346458) is 4-(4-tert-butylphenyl)-2-(2-chloro-6-fluorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]thiazine.
What is the SMILES notation for 4-(4-tert-butylphenyl)-2-(2-chloro-6-fluorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]thiazine?
The canonical SMILES for 4-(4-tert-butylphenyl)-2-(2-chloro-6-fluorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]thiazine is CC(C)(C)c1ccc(C2N=C(c3c(F)cccc3Cl)SC3CCCC32)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-2-(2-chloro-6-fluorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]thiazine?
The InChIKey is DLIGNKLKWVSUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFNS/c1-23(2,3)15-12-10-14(11-13-15)21-16-6-4-9-19(16)27-22(26-21)20-17(24)7-5-8-18(20)25/h5,7-8,10-13,16,19,21H,4,6,9H2,1-3H3.
What are the key properties of 4-(4-tert-butylphenyl)-2-(2-chloro-6-fluorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]thiazine?
4-(4-tert-butylphenyl)-2-(2-chloro-6-fluorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]thiazine has a molecular weight of 401.98 g/mol, XLogP of 7.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-2-(2-chloro-6-fluorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]thiazine is sourced from PubChem (CID 15346458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).