acetic acid;4-(4-chlorophenyl)sulfanyl-2-imino-1-[4-(N-[4-(2-methylbenzoyl)phenyl]anilino)phenyl]butan-1-one

C38H33ClN2O4S — CID 144619203

IUPACacetic acid;4-(4-chlorophenyl)sulfanyl-2-imino-1-[4-(N-[4-(2-methylbenzoyl)phenyl]anilino)phenyl]butan-1-one
SMILESCC(=O)O.[H]/N=C(\CCSc1ccc(Cl)cc1)C(=O)c1ccc(N(c2ccccc2)c2ccc(C(=O)c3ccccc3C)cc2)cc1
InChIInChI=1S/C36H29ClN2O2S.C2H4O2/c1-25-7-5-6-10-33(25)35(40)26-11-17-30(18-12-26)39(29-8-3-2-4-9-29)31-19-13-27(14-20-31)36(41)34(38)23-24-42-32-21-15-28(37)16-22-32;1-2(3)4/h2-22,38H,23-24H2,1H3;1H3,(H,3,4)/b38-34+;
InChIKeyQGOWBHLRFZFRNM-XPVOFEIOSA-N
MW649.21 g/mol
LogP9.82
Rot. Bonds11

About acetic acid;4-(4-chlorophenyl)sulfanyl-2-imino-1-[4-(N-[4-(2-methylbenzoyl)phenyl]anilino)phenyl]butan-1-one

acetic acid;4-(4-chlorophenyl)sulfanyl-2-imino-1-[4-(N-[4-(2-methylbenzoyl)phenyl]anilino)phenyl]butan-1-one (PubChem CID 144619203) has the molecular formula C38H33ClN2O4S and a molecular weight of 649.21 g/mol. Its IUPAC name is acetic acid;4-(4-chlorophenyl)sulfanyl-2-imino-1-[4-(N-[4-(2-methylbenzoyl)phenyl]anilino)phenyl]butan-1-one.

Molecular Properties

Compound Nameacetic acid;4-(4-chlorophenyl)sulfanyl-2-imino-1-[4-(N-[4-(2-methylbenzoyl)phenyl]anilino)phenyl]butan-1-one
PubChem CID144619203
Molecular FormulaC38H33ClN2O4S
Molecular Weight649.21 g/mol
Exact Mass648.18
IUPAC Nameacetic acid;4-(4-chlorophenyl)sulfanyl-2-imino-1-[4-(N-[4-(2-methylbenzoyl)phenyl]anilino)phenyl]butan-1-one
SMILESCC(=O)O.[H]/N=C(\CCSc1ccc(Cl)cc1)C(=O)c1ccc(N(c2ccccc2)c2ccc(C(=O)c3ccccc3C)cc2)cc1
InChIInChI=1S/C36H29ClN2O2S.C2H4O2/c1-25-7-5-6-10-33(25)35(40)26-11-17-30(18-12-26)39(29-8-3-2-4-9-29)31-19-13-27(14-20-31)36(41)34(38)23-24-42-32-21-15-28(37)16-22-32;1-2(3)4/h2-22,38H,23-24H2,1H3;1H3,(H,3,4)/b38-34+;
InChIKeyQGOWBHLRFZFRNM-XPVOFEIOSA-N
XLogP9.82
TPSA98.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.21
LogP ≤ 59.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)sulfanyl-2-imino-1-(4-phenylsulfanylphenyl)butan-1-one
CID 88573899
[(E)-[1-[4-(N-[4-(2-methylbenzoyl)phenyl]anilino)phenyl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate
CID 89027894
[(E)-[4-(4-chlorophenyl)sulfanyl-1-[4-[N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(2-methylbenzoyl)anilino]phenyl]-1-oxobutan-2-ylidene]amino] acetate
CID 144783255
1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-2-iminopentan-1-one
CID 138599036
2-(4-chlorophenyl)sulfanylethyl 2-benzoylbenzoate
CID 7695819
[[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] 2,2,2-trifluoroacetate
CID 76562841
[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-hydroxybutan-2-ylidene]amino] acetate
CID 138510789
acetyloxymethylidene-[3-(4-chlorophenyl)sulfanylpropyl]-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]azanium
CID 162773324
4-(4-chlorophenyl)sulfanyl-1-[4-methyl-3-[5-(2-methylbenzoyl)-2-(3-methylpentan-2-yl)phenyl]phenyl]-2-phenylmethoxyiminobutan-1-one
CID 123973407
[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] (2E)-2-ethenylpenta-2,4-dienoate
CID 89134486
[(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanylbutylidene]amino] acetate;[(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-bromophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(Z)-[3-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate
CID 172923587
4-[[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanylbutylidene]amino]butan-2-one
CID 118281972

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-(4-chlorophenyl)sulfanyl-2-imino-1-[4-(N-[4-(2-methylbenzoyl)phenyl]anilino)phenyl]butan-1-one?
The IUPAC name of acetic acid;4-(4-chlorophenyl)sulfanyl-2-imino-1-[4-(N-[4-(2-methylbenzoyl)phenyl]anilino)phenyl]butan-1-one (CID 144619203) is acetic acid;4-(4-chlorophenyl)sulfanyl-2-imino-1-[4-(N-[4-(2-methylbenzoyl)phenyl]anilino)phenyl]butan-1-one.
What is the SMILES notation for acetic acid;4-(4-chlorophenyl)sulfanyl-2-imino-1-[4-(N-[4-(2-methylbenzoyl)phenyl]anilino)phenyl]butan-1-one?
The canonical SMILES for acetic acid;4-(4-chlorophenyl)sulfanyl-2-imino-1-[4-(N-[4-(2-methylbenzoyl)phenyl]anilino)phenyl]butan-1-one is CC(=O)O.[H]/N=C(\CCSc1ccc(Cl)cc1)C(=O)c1ccc(N(c2ccccc2)c2ccc(C(=O)c3ccccc3C)cc2)cc1.
What is the InChIKey of acetic acid;4-(4-chlorophenyl)sulfanyl-2-imino-1-[4-(N-[4-(2-methylbenzoyl)phenyl]anilino)phenyl]butan-1-one?
The InChIKey is QGOWBHLRFZFRNM-XPVOFEIOSA-N. The full InChI is InChI=1S/C36H29ClN2O2S.C2H4O2/c1-25-7-5-6-10-33(25)35(40)26-11-17-30(18-12-26)39(29-8-3-2-4-9-29)31-19-13-27(14-20-31)36(41)34(38)23-24-42-32-21-15-28(37)16-22-32;1-2(3)4/h2-22,38H,23-24H2,1H3;1H3,(H,3,4)/b38-34+;.
What are the key properties of acetic acid;4-(4-chlorophenyl)sulfanyl-2-imino-1-[4-(N-[4-(2-methylbenzoyl)phenyl]anilino)phenyl]butan-1-one?
acetic acid;4-(4-chlorophenyl)sulfanyl-2-imino-1-[4-(N-[4-(2-methylbenzoyl)phenyl]anilino)phenyl]butan-1-one has a molecular weight of 649.21 g/mol, XLogP of 9.82, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-(4-chlorophenyl)sulfanyl-2-imino-1-[4-(N-[4-(2-methylbenzoyl)phenyl]anilino)phenyl]butan-1-one is sourced from PubChem (CID 144619203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).