(5Z)-3-[[4-(aminomethyl)cyclohexyl]methyl]-5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-1,3-thiazolidine-2,4-dione

C27H28ClF3N4O2S — CID 88874171

IUPAC(5Z)-3-[[4-(aminomethyl)cyclohexyl]methyl]-5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILES[H]/N=C/c1cc(/C=C2\SC(=O)N(CC3CCC(CN)CC3)C2=O)ccc1NCc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C27H28ClF3N4O2S/c28-21-7-6-19(22(11-21)27(29,30)31)14-34-23-8-5-18(9-20(23)13-33)10-24-25(36)35(26(37)38-24)15-17-3-1-16(12-32)2-4-17/h5-11,13,16-17,33-34H,1-4,12,14-15,32H2/b24-10-,33-13+
InChIKeyBCXDDFJZJCWOED-BBASIYDXSA-N
MW565.06 g/mol
LogP6.77
Rot. Bonds8

About (5Z)-3-[[4-(aminomethyl)cyclohexyl]methyl]-5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[[4-(aminomethyl)cyclohexyl]methyl]-5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 88874171) has the molecular formula C27H28ClF3N4O2S and a molecular weight of 565.06 g/mol. Its IUPAC name is (5Z)-3-[[4-(aminomethyl)cyclohexyl]methyl]-5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-[[4-(aminomethyl)cyclohexyl]methyl]-5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID88874171
Molecular FormulaC27H28ClF3N4O2S
Molecular Weight565.06 g/mol
Exact Mass564.16
IUPAC Name(5Z)-3-[[4-(aminomethyl)cyclohexyl]methyl]-5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILES[H]/N=C/c1cc(/C=C2\SC(=O)N(CC3CCC(CN)CC3)C2=O)ccc1NCc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C27H28ClF3N4O2S/c28-21-7-6-19(22(11-21)27(29,30)31)14-34-23-8-5-18(9-20(23)13-33)10-24-25(36)35(26(37)38-24)15-17-3-1-16(12-32)2-4-17/h5-11,13,16-17,33-34H,1-4,12,14-15,32H2/b24-10-,33-13+
InChIKeyBCXDDFJZJCWOED-BBASIYDXSA-N
XLogP6.77
TPSA99.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.06
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[[4-(aminomethyl)cyclohexyl]methyl]-5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-[[4-(aminomethyl)cyclohexyl]methyl]-5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 88874171) is (5Z)-3-[[4-(aminomethyl)cyclohexyl]methyl]-5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-[[4-(aminomethyl)cyclohexyl]methyl]-5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-[[4-(aminomethyl)cyclohexyl]methyl]-5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-1,3-thiazolidine-2,4-dione is [H]/N=C/c1cc(/C=C2\SC(=O)N(CC3CCC(CN)CC3)C2=O)ccc1NCc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of (5Z)-3-[[4-(aminomethyl)cyclohexyl]methyl]-5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is BCXDDFJZJCWOED-BBASIYDXSA-N. The full InChI is InChI=1S/C27H28ClF3N4O2S/c28-21-7-6-19(22(11-21)27(29,30)31)14-34-23-8-5-18(9-20(23)13-33)10-24-25(36)35(26(37)38-24)15-17-3-1-16(12-32)2-4-17/h5-11,13,16-17,33-34H,1-4,12,14-15,32H2/b24-10-,33-13+.
What are the key properties of (5Z)-3-[[4-(aminomethyl)cyclohexyl]methyl]-5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-[[4-(aminomethyl)cyclohexyl]methyl]-5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 565.06 g/mol, XLogP of 6.77, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[[4-(aminomethyl)cyclohexyl]methyl]-5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 88874171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).