[(E)-[[6-[4-(2-chloro-2,5-dimethyl-1,3-dithiolane-4-carbonyl)-2-fluorobenzoyl]-9-ethylcarbazol-3-yl]-phenylmethylidene]amino] acetate

C36H30ClFN2O4S2 — CID 59012246

IUPAC[(E)-[[6-[4-(2-chloro-2,5-dimethyl-1,3-dithiolane-4-carbonyl)-2-fluorobenzoyl]-9-ethylcarbazol-3-yl]-phenylmethylidene]amino] acetate
SMILESCCn1c2ccc(C(=O)c3ccc(C(=O)C4SC(C)(Cl)SC4C)cc3F)cc2c2cc(/C(=N/OC(C)=O)c3ccccc3)ccc21
InChIInChI=1S/C36H30ClFN2O4S2/c1-5-40-30-15-12-23(32(39-44-21(3)41)22-9-7-6-8-10-22)17-27(30)28-18-24(13-16-31(28)40)33(42)26-14-11-25(19-29(26)38)34(43)35-20(2)45-36(4,37)46-35/h6-20,35H,5H2,1-4H3/b39-32+
InChIKeyUCAUACOTRURTDB-LETMKSKHSA-N
MW673.23 g/mol
LogP8.83
Rot. Bonds8

About [(E)-[[6-[4-(2-chloro-2,5-dimethyl-1,3-dithiolane-4-carbonyl)-2-fluorobenzoyl]-9-ethylcarbazol-3-yl]-phenylmethylidene]amino] acetate

[(E)-[[6-[4-(2-chloro-2,5-dimethyl-1,3-dithiolane-4-carbonyl)-2-fluorobenzoyl]-9-ethylcarbazol-3-yl]-phenylmethylidene]amino] acetate (PubChem CID 59012246) has the molecular formula C36H30ClFN2O4S2 and a molecular weight of 673.23 g/mol. Its IUPAC name is [(E)-[[6-[4-(2-chloro-2,5-dimethyl-1,3-dithiolane-4-carbonyl)-2-fluorobenzoyl]-9-ethylcarbazol-3-yl]-phenylmethylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[[6-[4-(2-chloro-2,5-dimethyl-1,3-dithiolane-4-carbonyl)-2-fluorobenzoyl]-9-ethylcarbazol-3-yl]-phenylmethylidene]amino] acetate
PubChem CID59012246
Molecular FormulaC36H30ClFN2O4S2
Molecular Weight673.23 g/mol
Exact Mass672.13
IUPAC Name[(E)-[[6-[4-(2-chloro-2,5-dimethyl-1,3-dithiolane-4-carbonyl)-2-fluorobenzoyl]-9-ethylcarbazol-3-yl]-phenylmethylidene]amino] acetate
SMILESCCn1c2ccc(C(=O)c3ccc(C(=O)C4SC(C)(Cl)SC4C)cc3F)cc2c2cc(/C(=N/OC(C)=O)c3ccccc3)ccc21
InChIInChI=1S/C36H30ClFN2O4S2/c1-5-40-30-15-12-23(32(39-44-21(3)41)22-9-7-6-8-10-22)17-27(30)28-18-24(13-16-31(28)40)33(42)26-14-11-25(19-29(26)38)34(43)35-20(2)45-36(4,37)46-35/h6-20,35H,5H2,1-4H3/b39-32+
InChIKeyUCAUACOTRURTDB-LETMKSKHSA-N
XLogP8.83
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.23
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

Ethanone, 1-[9-ethyl-6-(2-methylbenzoyl)-9H-carbazol-3-yl]-, 1-(O-acetyloxime)
CID 57350126
1-[6-Acetyl-9-(2-propan-2-ylsulfanylethyl)carbazol-3-yl]ethanone
CID 172443827
1-[6-Acetyl-9-(2-thiomorpholin-4-ylethyl)carbazol-3-yl]ethanone
CID 172450652
[(Z)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate
CID 51037005
[(E)-[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] trifluoromethanesulfinate
CID 57549501
[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] 2,2,2-trifluoroacetate
CID 57549512
[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate
CID 57549571
[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] trifluoromethanesulfinate
CID 57549601
[(E)-[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2,2-trifluoroacetate
CID 57549606
[(E)-[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate
CID 57549612
[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] 2,2,2-trifluoroacetate
CID 58113220
[(E)-[[9-ethyl-6-[2-fluoro-4-(thiophene-2-carbonyl)benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate
CID 59012243

Frequently Asked Questions

What is the IUPAC name of [(E)-[[6-[4-(2-chloro-2,5-dimethyl-1,3-dithiolane-4-carbonyl)-2-fluorobenzoyl]-9-ethylcarbazol-3-yl]-phenylmethylidene]amino] acetate?
The IUPAC name of [(E)-[[6-[4-(2-chloro-2,5-dimethyl-1,3-dithiolane-4-carbonyl)-2-fluorobenzoyl]-9-ethylcarbazol-3-yl]-phenylmethylidene]amino] acetate (CID 59012246) is [(E)-[[6-[4-(2-chloro-2,5-dimethyl-1,3-dithiolane-4-carbonyl)-2-fluorobenzoyl]-9-ethylcarbazol-3-yl]-phenylmethylidene]amino] acetate.
What is the SMILES notation for [(E)-[[6-[4-(2-chloro-2,5-dimethyl-1,3-dithiolane-4-carbonyl)-2-fluorobenzoyl]-9-ethylcarbazol-3-yl]-phenylmethylidene]amino] acetate?
The canonical SMILES for [(E)-[[6-[4-(2-chloro-2,5-dimethyl-1,3-dithiolane-4-carbonyl)-2-fluorobenzoyl]-9-ethylcarbazol-3-yl]-phenylmethylidene]amino] acetate is CCn1c2ccc(C(=O)c3ccc(C(=O)C4SC(C)(Cl)SC4C)cc3F)cc2c2cc(/C(=N/OC(C)=O)c3ccccc3)ccc21.
What is the InChIKey of [(E)-[[6-[4-(2-chloro-2,5-dimethyl-1,3-dithiolane-4-carbonyl)-2-fluorobenzoyl]-9-ethylcarbazol-3-yl]-phenylmethylidene]amino] acetate?
The InChIKey is UCAUACOTRURTDB-LETMKSKHSA-N. The full InChI is InChI=1S/C36H30ClFN2O4S2/c1-5-40-30-15-12-23(32(39-44-21(3)41)22-9-7-6-8-10-22)17-27(30)28-18-24(13-16-31(28)40)33(42)26-14-11-25(19-29(26)38)34(43)35-20(2)45-36(4,37)46-35/h6-20,35H,5H2,1-4H3/b39-32+.
What are the key properties of [(E)-[[6-[4-(2-chloro-2,5-dimethyl-1,3-dithiolane-4-carbonyl)-2-fluorobenzoyl]-9-ethylcarbazol-3-yl]-phenylmethylidene]amino] acetate?
[(E)-[[6-[4-(2-chloro-2,5-dimethyl-1,3-dithiolane-4-carbonyl)-2-fluorobenzoyl]-9-ethylcarbazol-3-yl]-phenylmethylidene]amino] acetate has a molecular weight of 673.23 g/mol, XLogP of 8.83, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[[6-[4-(2-chloro-2,5-dimethyl-1,3-dithiolane-4-carbonyl)-2-fluorobenzoyl]-9-ethylcarbazol-3-yl]-phenylmethylidene]amino] acetate is sourced from PubChem (CID 59012246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).