[1-[9-(2-ethylsulfanylethyl)-6-nitrocarbazol-3-yl]ethylideneamino] acetate

C20H21N3O4S — CID 76678128

IUPAC[1-[9-(2-ethylsulfanylethyl)-6-nitrocarbazol-3-yl]ethylideneamino] acetate
SMILESCCSCCn1c2ccc(C(C)=NOC(C)=O)cc2c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H21N3O4S/c1-4-28-10-9-22-19-7-5-15(13(2)21-27-14(3)24)11-17(19)18-12-16(23(25)26)6-8-20(18)22/h5-8,11-12H,4,9-10H2,1-3H3
InChIKeyHAJSIZPZQNLQKG-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.74
Rot. Bonds7

About [1-[9-(2-ethylsulfanylethyl)-6-nitrocarbazol-3-yl]ethylideneamino] acetate

[1-[9-(2-ethylsulfanylethyl)-6-nitrocarbazol-3-yl]ethylideneamino] acetate (PubChem CID 76678128) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is [1-[9-(2-ethylsulfanylethyl)-6-nitrocarbazol-3-yl]ethylideneamino] acetate.

Molecular Properties

Compound Name[1-[9-(2-ethylsulfanylethyl)-6-nitrocarbazol-3-yl]ethylideneamino] acetate
PubChem CID76678128
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name[1-[9-(2-ethylsulfanylethyl)-6-nitrocarbazol-3-yl]ethylideneamino] acetate
SMILESCCSCCn1c2ccc(C(C)=NOC(C)=O)cc2c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H21N3O4S/c1-4-28-10-9-22-19-7-5-15(13(2)21-27-14(3)24)11-17(19)18-12-16(23(25)26)6-8-20(18)22/h5-8,11-12H,4,9-10H2,1-3H3
InChIKeyHAJSIZPZQNLQKG-UHFFFAOYSA-N
XLogP4.74
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-(6-nitro-9-pentylcarbazol-3-yl)ethylideneamino] acetate
CID 76678117
[1-(9-hexyl-6-nitrocarbazol-3-yl)ethylideneamino] acetate
CID 76678136
[(E)-1-(6-nitro-9-propylcarbazol-3-yl)ethylideneamino] acetate;tridecane
CID 143707925
[1-[6-nitro-9-(2-octoxyethyl)carbazol-3-yl]ethylideneamino] acetate
CID 76678133
1-methoxypropan-2-yl 2-[3-(N-acetyloxy-C-methylcarbonimidoyl)-6-nitrocarbazol-9-yl]acetate
CID 76678132
ethane;methoxymethane;1-methoxypropan-2-yl 2-[3-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-6-nitrocarbazol-9-yl]acetate
CID 143707923
[(E)-[3-cyclobutyl-1-(9-ethyl-6-nitrocarbazol-3-yl)propylidene]amino] acetate
CID 118902012
[[[9-(2-ethylhexyl)-6-nitrocarbazol-3-yl]-(4-fluorophenyl)methylidene]amino] acetate
CID 76678151
[(E)-1-[6-(2-methylbenzoyl)-9-(4-nitrophenyl)carbazol-3-yl]ethylideneamino] acetate
CID 162463758
[(E)-[[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-(4-nitrophenyl)methylidene]amino] acetate
CID 134392058
[(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate
CID 118347566
[[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate
CID 76678118

Frequently Asked Questions

What is the IUPAC name of [1-[9-(2-ethylsulfanylethyl)-6-nitrocarbazol-3-yl]ethylideneamino] acetate?
The IUPAC name of [1-[9-(2-ethylsulfanylethyl)-6-nitrocarbazol-3-yl]ethylideneamino] acetate (CID 76678128) is [1-[9-(2-ethylsulfanylethyl)-6-nitrocarbazol-3-yl]ethylideneamino] acetate.
What is the SMILES notation for [1-[9-(2-ethylsulfanylethyl)-6-nitrocarbazol-3-yl]ethylideneamino] acetate?
The canonical SMILES for [1-[9-(2-ethylsulfanylethyl)-6-nitrocarbazol-3-yl]ethylideneamino] acetate is CCSCCn1c2ccc(C(C)=NOC(C)=O)cc2c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of [1-[9-(2-ethylsulfanylethyl)-6-nitrocarbazol-3-yl]ethylideneamino] acetate?
The InChIKey is HAJSIZPZQNLQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-4-28-10-9-22-19-7-5-15(13(2)21-27-14(3)24)11-17(19)18-12-16(23(25)26)6-8-20(18)22/h5-8,11-12H,4,9-10H2,1-3H3.
What are the key properties of [1-[9-(2-ethylsulfanylethyl)-6-nitrocarbazol-3-yl]ethylideneamino] acetate?
[1-[9-(2-ethylsulfanylethyl)-6-nitrocarbazol-3-yl]ethylideneamino] acetate has a molecular weight of 399.47 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[9-(2-ethylsulfanylethyl)-6-nitrocarbazol-3-yl]ethylideneamino] acetate is sourced from PubChem (CID 76678128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).