N-[(E)-(15-methyl-14-thiabicyclo[11.3.0]hexadeca-1(13),15-dien-2-ylidene)amino]-4-nitroaniline

C22H29N3O2S — CID 42648088

IUPACN-[(E)-(15-methyl-14-thiabicyclo[11.3.0]hexadeca-1(13),15-dien-2-ylidene)amino]-4-nitroaniline
SMILESCc1cc2c(s1)CCCCCCCCCC/C2=N\Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H29N3O2S/c1-17-16-20-21(24-23-18-12-14-19(15-13-18)25(26)27)10-8-6-4-2-3-5-7-9-11-22(20)28-17/h12-16,23H,2-11H2,1H3/b24-21+
InChIKeyIEXMKLQITKUQTO-DARPEHSRSA-N
MW399.56 g/mol
LogP6.85
Rot. Bonds3

About N-[(E)-(15-methyl-14-thiabicyclo[11.3.0]hexadeca-1(13),15-dien-2-ylidene)amino]-4-nitroaniline

N-[(E)-(15-methyl-14-thiabicyclo[11.3.0]hexadeca-1(13),15-dien-2-ylidene)amino]-4-nitroaniline (PubChem CID 42648088) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is N-[(E)-(15-methyl-14-thiabicyclo[11.3.0]hexadeca-1(13),15-dien-2-ylidene)amino]-4-nitroaniline.

Molecular Properties

Compound NameN-[(E)-(15-methyl-14-thiabicyclo[11.3.0]hexadeca-1(13),15-dien-2-ylidene)amino]-4-nitroaniline
PubChem CID42648088
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC NameN-[(E)-(15-methyl-14-thiabicyclo[11.3.0]hexadeca-1(13),15-dien-2-ylidene)amino]-4-nitroaniline
SMILESCc1cc2c(s1)CCCCCCCCCC/C2=N\Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H29N3O2S/c1-17-16-20-21(24-23-18-12-14-19(15-13-18)25(26)27)10-8-6-4-2-3-5-7-9-11-22(20)28-17/h12-16,23H,2-11H2,1H3/b24-21+
InChIKeyIEXMKLQITKUQTO-DARPEHSRSA-N
XLogP6.85
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.56
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(cyclohexylideneamino)-4-nitroaniline
CID 616169
N-[(6-chloro-2,3-dihydrothiochromen-4-ylidene)amino]-4-nitroaniline
CID 2741143
(3Z)-3-[(4-nitrophenyl)hydrazinylidene]inden-1-one
CID 6251364
N-[(E)-(7-methyl-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]-4-nitroaniline
CID 135712949
N-[(Z)-2,3-dihydrochromen-4-ylideneamino]-4-nitroaniline
CID 101015123
3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 4861025
potassium (4E)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19159209
(4E)-N-cyclohexyl-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159138
ethyl 3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 5112603
(4E)-N-(3,4-dimethylphenyl)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159129
(4E)-3-methyl-N-[(4-methylphenyl)methyl]-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159092
(4E)-N-benzyl-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159140

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(15-methyl-14-thiabicyclo[11.3.0]hexadeca-1(13),15-dien-2-ylidene)amino]-4-nitroaniline?
The IUPAC name of N-[(E)-(15-methyl-14-thiabicyclo[11.3.0]hexadeca-1(13),15-dien-2-ylidene)amino]-4-nitroaniline (CID 42648088) is N-[(E)-(15-methyl-14-thiabicyclo[11.3.0]hexadeca-1(13),15-dien-2-ylidene)amino]-4-nitroaniline.
What is the SMILES notation for N-[(E)-(15-methyl-14-thiabicyclo[11.3.0]hexadeca-1(13),15-dien-2-ylidene)amino]-4-nitroaniline?
The canonical SMILES for N-[(E)-(15-methyl-14-thiabicyclo[11.3.0]hexadeca-1(13),15-dien-2-ylidene)amino]-4-nitroaniline is Cc1cc2c(s1)CCCCCCCCCC/C2=N\Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(E)-(15-methyl-14-thiabicyclo[11.3.0]hexadeca-1(13),15-dien-2-ylidene)amino]-4-nitroaniline?
The InChIKey is IEXMKLQITKUQTO-DARPEHSRSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-17-16-20-21(24-23-18-12-14-19(15-13-18)25(26)27)10-8-6-4-2-3-5-7-9-11-22(20)28-17/h12-16,23H,2-11H2,1H3/b24-21+.
What are the key properties of N-[(E)-(15-methyl-14-thiabicyclo[11.3.0]hexadeca-1(13),15-dien-2-ylidene)amino]-4-nitroaniline?
N-[(E)-(15-methyl-14-thiabicyclo[11.3.0]hexadeca-1(13),15-dien-2-ylidene)amino]-4-nitroaniline has a molecular weight of 399.56 g/mol, XLogP of 6.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(15-methyl-14-thiabicyclo[11.3.0]hexadeca-1(13),15-dien-2-ylidene)amino]-4-nitroaniline is sourced from PubChem (CID 42648088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).