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

C38H35FN2O4S2 — CID 59012245

IUPAC[(E)-[[9-ethyl-6-[4-(2-ethyl-2,5-dimethyl-1,3-dithiolane-4-carbonyl)-2-fluorobenzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate
SMILESCCn1c2ccc(C(=O)c3ccc(C(=O)C4SC(C)(CC)SC4C)cc3F)cc2c2cc(/C(=N/OC(C)=O)c3ccccc3)ccc21
InChIInChI=1S/C38H35FN2O4S2/c1-6-38(5)46-22(3)37(47-38)36(44)27-13-16-28(31(39)21-27)35(43)26-15-18-33-30(20-26)29-19-25(14-17-32(29)41(33)7-2)34(40-45-23(4)42)24-11-9-8-10-12-24/h8-22,37H,6-7H2,1-5H3/b40-34+
InChIKeyJJXRSEMPMOQSOT-QZQBIAJISA-N
MW666.84 g/mol
LogP9.05
Rot. Bonds9

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

[(E)-[[9-ethyl-6-[4-(2-ethyl-2,5-dimethyl-1,3-dithiolane-4-carbonyl)-2-fluorobenzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate (PubChem CID 59012245) has the molecular formula C38H35FN2O4S2 and a molecular weight of 666.84 g/mol. Its IUPAC name is [(E)-[[9-ethyl-6-[4-(2-ethyl-2,5-dimethyl-1,3-dithiolane-4-carbonyl)-2-fluorobenzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[[9-ethyl-6-[4-(2-ethyl-2,5-dimethyl-1,3-dithiolane-4-carbonyl)-2-fluorobenzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate
PubChem CID59012245
Molecular FormulaC38H35FN2O4S2
Molecular Weight666.84 g/mol
Exact Mass666.20
IUPAC Name[(E)-[[9-ethyl-6-[4-(2-ethyl-2,5-dimethyl-1,3-dithiolane-4-carbonyl)-2-fluorobenzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate
SMILESCCn1c2ccc(C(=O)c3ccc(C(=O)C4SC(C)(CC)SC4C)cc3F)cc2c2cc(/C(=N/OC(C)=O)c3ccccc3)ccc21
InChIInChI=1S/C38H35FN2O4S2/c1-6-38(5)46-22(3)37(47-38)36(44)27-13-16-28(31(39)21-27)35(43)26-15-18-33-30(20-26)29-19-25(14-17-32(29)41(33)7-2)34(40-45-23(4)42)24-11-9-8-10-12-24/h8-22,37H,6-7H2,1-5H3/b40-34+
InChIKeyJJXRSEMPMOQSOT-QZQBIAJISA-N
XLogP9.05
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.84
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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)-[[9-ethyl-6-[4-(2-ethyl-2,5-dimethyl-1,3-dithiolane-4-carbonyl)-2-fluorobenzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate?
The IUPAC name of [(E)-[[9-ethyl-6-[4-(2-ethyl-2,5-dimethyl-1,3-dithiolane-4-carbonyl)-2-fluorobenzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate (CID 59012245) is [(E)-[[9-ethyl-6-[4-(2-ethyl-2,5-dimethyl-1,3-dithiolane-4-carbonyl)-2-fluorobenzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate.
What is the SMILES notation for [(E)-[[9-ethyl-6-[4-(2-ethyl-2,5-dimethyl-1,3-dithiolane-4-carbonyl)-2-fluorobenzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate?
The canonical SMILES for [(E)-[[9-ethyl-6-[4-(2-ethyl-2,5-dimethyl-1,3-dithiolane-4-carbonyl)-2-fluorobenzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate is CCn1c2ccc(C(=O)c3ccc(C(=O)C4SC(C)(CC)SC4C)cc3F)cc2c2cc(/C(=N/OC(C)=O)c3ccccc3)ccc21.
What is the InChIKey of [(E)-[[9-ethyl-6-[4-(2-ethyl-2,5-dimethyl-1,3-dithiolane-4-carbonyl)-2-fluorobenzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate?
The InChIKey is JJXRSEMPMOQSOT-QZQBIAJISA-N. The full InChI is InChI=1S/C38H35FN2O4S2/c1-6-38(5)46-22(3)37(47-38)36(44)27-13-16-28(31(39)21-27)35(43)26-15-18-33-30(20-26)29-19-25(14-17-32(29)41(33)7-2)34(40-45-23(4)42)24-11-9-8-10-12-24/h8-22,37H,6-7H2,1-5H3/b40-34+.
What are the key properties of [(E)-[[9-ethyl-6-[4-(2-ethyl-2,5-dimethyl-1,3-dithiolane-4-carbonyl)-2-fluorobenzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate?
[(E)-[[9-ethyl-6-[4-(2-ethyl-2,5-dimethyl-1,3-dithiolane-4-carbonyl)-2-fluorobenzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate has a molecular weight of 666.84 g/mol, XLogP of 9.05, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[[9-ethyl-6-[4-(2-ethyl-2,5-dimethyl-1,3-dithiolane-4-carbonyl)-2-fluorobenzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate is sourced from PubChem (CID 59012245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).