[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]carbazol-3-yl]-1-oxobutan-2-ylidene]amino] trifluoromethanesulfinate

C33H28ClF3N2O4S2 — CID 89189972

IUPAC[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]carbazol-3-yl]-1-oxobutan-2-ylidene]amino] trifluoromethanesulfinate
SMILESC=C/C=C\C=C(/C)C(=O)c1ccc2c(c1)c1cc(C(=O)/C(CCSc3ccc(Cl)cc3)=N/OS(=O)C(F)(F)F)ccc1n2CC
InChIInChI=1S/C33H28ClF3N2O4S2/c1-4-6-7-8-21(3)31(40)22-9-15-29-26(19-22)27-20-23(10-16-30(27)39(29)5-2)32(41)28(38-43-45(42)33(35,36)37)17-18-44-25-13-11-24(34)12-14-25/h4,6-16,19-20H,1,5,17-18H2,2-3H3/b7-6-,21-8+,38-28+
InChIKeyQPBCKJYDQRHAOH-WGDTZMBBSA-N
MW673.18 g/mol
LogP9.26
Rot. Bonds13

About [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]carbazol-3-yl]-1-oxobutan-2-ylidene]amino] trifluoromethanesulfinate

[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]carbazol-3-yl]-1-oxobutan-2-ylidene]amino] trifluoromethanesulfinate (PubChem CID 89189972) has the molecular formula C33H28ClF3N2O4S2 and a molecular weight of 673.18 g/mol. Its IUPAC name is [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]carbazol-3-yl]-1-oxobutan-2-ylidene]amino] trifluoromethanesulfinate.

Molecular Properties

Compound Name[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]carbazol-3-yl]-1-oxobutan-2-ylidene]amino] trifluoromethanesulfinate
PubChem CID89189972
Molecular FormulaC33H28ClF3N2O4S2
Molecular Weight673.18 g/mol
Exact Mass672.11
IUPAC Name[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]carbazol-3-yl]-1-oxobutan-2-ylidene]amino] trifluoromethanesulfinate
SMILESC=C/C=C\C=C(/C)C(=O)c1ccc2c(c1)c1cc(C(=O)/C(CCSc3ccc(Cl)cc3)=N/OS(=O)C(F)(F)F)ccc1n2CC
InChIInChI=1S/C33H28ClF3N2O4S2/c1-4-6-7-8-21(3)31(40)22-9-15-29-26(19-22)27-20-23(10-16-30(27)39(29)5-2)32(41)28(38-43-45(42)33(35,36)37)17-18-44-25-13-11-24(34)12-14-25/h4,6-16,19-20H,1,5,17-18H2,2-3H3/b7-6-,21-8+,38-28+
InChIKeyQPBCKJYDQRHAOH-WGDTZMBBSA-N
XLogP9.26
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.18
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]carbazol-3-yl]-1-oxobutan-2-ylidene]amino] trifluoromethanesulfinate?
The IUPAC name of [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]carbazol-3-yl]-1-oxobutan-2-ylidene]amino] trifluoromethanesulfinate (CID 89189972) is [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]carbazol-3-yl]-1-oxobutan-2-ylidene]amino] trifluoromethanesulfinate.
What is the SMILES notation for [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]carbazol-3-yl]-1-oxobutan-2-ylidene]amino] trifluoromethanesulfinate?
The canonical SMILES for [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]carbazol-3-yl]-1-oxobutan-2-ylidene]amino] trifluoromethanesulfinate is C=C/C=C\C=C(/C)C(=O)c1ccc2c(c1)c1cc(C(=O)/C(CCSc3ccc(Cl)cc3)=N/OS(=O)C(F)(F)F)ccc1n2CC.
What is the InChIKey of [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]carbazol-3-yl]-1-oxobutan-2-ylidene]amino] trifluoromethanesulfinate?
The InChIKey is QPBCKJYDQRHAOH-WGDTZMBBSA-N. The full InChI is InChI=1S/C33H28ClF3N2O4S2/c1-4-6-7-8-21(3)31(40)22-9-15-29-26(19-22)27-20-23(10-16-30(27)39(29)5-2)32(41)28(38-43-45(42)33(35,36)37)17-18-44-25-13-11-24(34)12-14-25/h4,6-16,19-20H,1,5,17-18H2,2-3H3/b7-6-,21-8+,38-28+.
What are the key properties of [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]carbazol-3-yl]-1-oxobutan-2-ylidene]amino] trifluoromethanesulfinate?
[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]carbazol-3-yl]-1-oxobutan-2-ylidene]amino] trifluoromethanesulfinate has a molecular weight of 673.18 g/mol, XLogP of 9.26, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]carbazol-3-yl]-1-oxobutan-2-ylidene]amino] trifluoromethanesulfinate is sourced from PubChem (CID 89189972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).