[(E)-[1-[6-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]-9-ethylcarbazol-3-yl]-4-(4-aminophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate

C38H35ClN4O6S2 — CID 89340244

IUPAC[(E)-[1-[6-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]-9-ethylcarbazol-3-yl]-4-(4-aminophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate
SMILESCCn1c2ccc(C(=O)/C(CCSc3ccc(N)cc3)=N/OC(C)=O)cc2c2cc(C(=O)/C(CCSc3ccc(Cl)cc3)=N/OC(C)=O)ccc21
InChIInChI=1S/C38H35ClN4O6S2/c1-4-43-35-15-5-25(37(46)33(41-48-23(2)44)17-19-50-29-11-7-27(39)8-12-29)21-31(35)32-22-26(6-16-36(32)43)38(47)34(42-49-24(3)45)18-20-51-30-13-9-28(40)10-14-30/h5-16,21-22H,4,17-20,40H2,1-3H3/b41-33+,42-34+
InChIKeyOITVIXUICXCUGO-CACZWXESSA-N
MW743.31 g/mol
LogP8.62
Rot. Bonds15

About [(E)-[1-[6-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]-9-ethylcarbazol-3-yl]-4-(4-aminophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate

[(E)-[1-[6-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]-9-ethylcarbazol-3-yl]-4-(4-aminophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate (PubChem CID 89340244) has the molecular formula C38H35ClN4O6S2 and a molecular weight of 743.31 g/mol. Its IUPAC name is [(E)-[1-[6-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]-9-ethylcarbazol-3-yl]-4-(4-aminophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[1-[6-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]-9-ethylcarbazol-3-yl]-4-(4-aminophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate
PubChem CID89340244
Molecular FormulaC38H35ClN4O6S2
Molecular Weight743.31 g/mol
Exact Mass742.17
IUPAC Name[(E)-[1-[6-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]-9-ethylcarbazol-3-yl]-4-(4-aminophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate
SMILESCCn1c2ccc(C(=O)/C(CCSc3ccc(N)cc3)=N/OC(C)=O)cc2c2cc(C(=O)/C(CCSc3ccc(Cl)cc3)=N/OC(C)=O)ccc21
InChIInChI=1S/C38H35ClN4O6S2/c1-4-43-35-15-5-25(37(46)33(41-48-23(2)44)17-19-50-29-11-7-27(39)8-12-29)21-31(35)32-22-26(6-16-36(32)43)38(47)34(42-49-24(3)45)18-20-51-30-13-9-28(40)10-14-30/h5-16,21-22H,4,17-20,40H2,1-3H3/b41-33+,42-34+
InChIKeyOITVIXUICXCUGO-CACZWXESSA-N
XLogP8.62
TPSA142.41 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500743.31
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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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Frequently Asked Questions

What is the IUPAC name of [(E)-[1-[6-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]-9-ethylcarbazol-3-yl]-4-(4-aminophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate?
The IUPAC name of [(E)-[1-[6-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]-9-ethylcarbazol-3-yl]-4-(4-aminophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate (CID 89340244) is [(E)-[1-[6-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]-9-ethylcarbazol-3-yl]-4-(4-aminophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate.
What is the SMILES notation for [(E)-[1-[6-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]-9-ethylcarbazol-3-yl]-4-(4-aminophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate?
The canonical SMILES for [(E)-[1-[6-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]-9-ethylcarbazol-3-yl]-4-(4-aminophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate is CCn1c2ccc(C(=O)/C(CCSc3ccc(N)cc3)=N/OC(C)=O)cc2c2cc(C(=O)/C(CCSc3ccc(Cl)cc3)=N/OC(C)=O)ccc21.
What is the InChIKey of [(E)-[1-[6-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]-9-ethylcarbazol-3-yl]-4-(4-aminophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate?
The InChIKey is OITVIXUICXCUGO-CACZWXESSA-N. The full InChI is InChI=1S/C38H35ClN4O6S2/c1-4-43-35-15-5-25(37(46)33(41-48-23(2)44)17-19-50-29-11-7-27(39)8-12-29)21-31(35)32-22-26(6-16-36(32)43)38(47)34(42-49-24(3)45)18-20-51-30-13-9-28(40)10-14-30/h5-16,21-22H,4,17-20,40H2,1-3H3/b41-33+,42-34+.
What are the key properties of [(E)-[1-[6-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]-9-ethylcarbazol-3-yl]-4-(4-aminophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate?
[(E)-[1-[6-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]-9-ethylcarbazol-3-yl]-4-(4-aminophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate has a molecular weight of 743.31 g/mol, XLogP of 8.62, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-[6-[(2E)-2-acetyloxyimino-4-(4-chlorophenyl)sulfanylbutanoyl]-9-ethylcarbazol-3-yl]-4-(4-aminophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate is sourced from PubChem (CID 89340244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).