[[1-[7-(4-methylphenyl)sulfanyl-9,9-diphenylfluoren-2-yl]-1-oxopropan-2-ylidene]amino] acetate

C37H29NO3S — CID 151597187

IUPAC[[1-[7-(4-methylphenyl)sulfanyl-9,9-diphenylfluoren-2-yl]-1-oxopropan-2-ylidene]amino] acetate
SMILESCC(=O)ON=C(C)C(=O)c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc(Sc3ccc(C)cc3)ccc1-2
InChIInChI=1S/C37H29NO3S/c1-24-14-17-30(18-15-24)42-31-19-21-33-32-20-16-27(36(40)25(2)38-41-26(3)39)22-34(32)37(35(33)23-31,28-10-6-4-7-11-28)29-12-8-5-9-13-29/h4-23H,1-3H3
InChIKeyQJSCQIBWLLNCRB-UHFFFAOYSA-N
MW567.71 g/mol
LogP8.63
Rot. Bonds7

About [[1-[7-(4-methylphenyl)sulfanyl-9,9-diphenylfluoren-2-yl]-1-oxopropan-2-ylidene]amino] acetate

[[1-[7-(4-methylphenyl)sulfanyl-9,9-diphenylfluoren-2-yl]-1-oxopropan-2-ylidene]amino] acetate (PubChem CID 151597187) has the molecular formula C37H29NO3S and a molecular weight of 567.71 g/mol. Its IUPAC name is [[1-[7-(4-methylphenyl)sulfanyl-9,9-diphenylfluoren-2-yl]-1-oxopropan-2-ylidene]amino] acetate.

Molecular Properties

Compound Name[[1-[7-(4-methylphenyl)sulfanyl-9,9-diphenylfluoren-2-yl]-1-oxopropan-2-ylidene]amino] acetate
PubChem CID151597187
Molecular FormulaC37H29NO3S
Molecular Weight567.71 g/mol
Exact Mass567.19
IUPAC Name[[1-[7-(4-methylphenyl)sulfanyl-9,9-diphenylfluoren-2-yl]-1-oxopropan-2-ylidene]amino] acetate
SMILESCC(=O)ON=C(C)C(=O)c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc(Sc3ccc(C)cc3)ccc1-2
InChIInChI=1S/C37H29NO3S/c1-24-14-17-30(18-15-24)42-31-19-21-33-32-20-16-27(36(40)25(2)38-41-26(3)39)22-34(32)37(35(33)23-31,28-10-6-4-7-11-28)29-12-8-5-9-13-29/h4-23H,1-3H3
InChIKeyQJSCQIBWLLNCRB-UHFFFAOYSA-N
XLogP8.63
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.71
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[1-(9,9-diethylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate
CID 122685051
[(E)-[1-[7-[(2E)-2-benzoyloxyiminopropanoyl]-9,9-dimethylfluoren-2-yl]-1-oxopropan-2-ylidene]amino] benzoate
CID 122485408
[(Z)-[2-oxo-1-phenyl-2-(4-phenylsulfanylphenyl)ethylidene]amino] acetate
CID 90823114
[(Z)-[1-oxo-1-[(9Z)-9-propylidenefluoren-2-yl]propan-2-ylidene]amino] acetate
CID 126560419
[(Z)-[1-[4-[4-(2-aminoethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
CID 144937710
ethane;[(E)-[1-[4-[3-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
CID 145376714
[(E)-[1-[4-[4-(2-hydroxy-2-phenylethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
CID 58283554
2-hydroxyethyl 3-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzoate
CID 58283541
[[1-[9,9-dimethyl-2,7-bis(phenylsulfanyl)fluoren-3-yl]-1-oxobutan-2-ylidene]amino] acetate
CID 151020553
4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-chlorobenzoic acid
CID 58283622
[(E)-[1-[4-[2-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
CID 58283565
[(Z)-[1-(9,9-diethylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] butanoate
CID 122695465

Frequently Asked Questions

What is the IUPAC name of [[1-[7-(4-methylphenyl)sulfanyl-9,9-diphenylfluoren-2-yl]-1-oxopropan-2-ylidene]amino] acetate?
The IUPAC name of [[1-[7-(4-methylphenyl)sulfanyl-9,9-diphenylfluoren-2-yl]-1-oxopropan-2-ylidene]amino] acetate (CID 151597187) is [[1-[7-(4-methylphenyl)sulfanyl-9,9-diphenylfluoren-2-yl]-1-oxopropan-2-ylidene]amino] acetate.
What is the SMILES notation for [[1-[7-(4-methylphenyl)sulfanyl-9,9-diphenylfluoren-2-yl]-1-oxopropan-2-ylidene]amino] acetate?
The canonical SMILES for [[1-[7-(4-methylphenyl)sulfanyl-9,9-diphenylfluoren-2-yl]-1-oxopropan-2-ylidene]amino] acetate is CC(=O)ON=C(C)C(=O)c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc(Sc3ccc(C)cc3)ccc1-2.
What is the InChIKey of [[1-[7-(4-methylphenyl)sulfanyl-9,9-diphenylfluoren-2-yl]-1-oxopropan-2-ylidene]amino] acetate?
The InChIKey is QJSCQIBWLLNCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29NO3S/c1-24-14-17-30(18-15-24)42-31-19-21-33-32-20-16-27(36(40)25(2)38-41-26(3)39)22-34(32)37(35(33)23-31,28-10-6-4-7-11-28)29-12-8-5-9-13-29/h4-23H,1-3H3.
What are the key properties of [[1-[7-(4-methylphenyl)sulfanyl-9,9-diphenylfluoren-2-yl]-1-oxopropan-2-ylidene]amino] acetate?
[[1-[7-(4-methylphenyl)sulfanyl-9,9-diphenylfluoren-2-yl]-1-oxopropan-2-ylidene]amino] acetate has a molecular weight of 567.71 g/mol, XLogP of 8.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[7-(4-methylphenyl)sulfanyl-9,9-diphenylfluoren-2-yl]-1-oxopropan-2-ylidene]amino] acetate is sourced from PubChem (CID 151597187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).