2-chloro-N-(methylideneamino)-N-[(Z)-1-[5-(3-phenylphenyl)thiophen-2-yl]prop-1-enyl]aniline;2-methylpropan-2-ol

C30H31ClN2OS — CID 143386091

IUPAC2-chloro-N-(methylideneamino)-N-[(Z)-1-[5-(3-phenylphenyl)thiophen-2-yl]prop-1-enyl]aniline;2-methylpropan-2-ol
SMILESC=NN(/C(=C\C)c1ccc(-c2cccc(-c3ccccc3)c2)s1)c1ccccc1Cl.CC(C)(C)O
InChIInChI=1S/C26H21ClN2S.C4H10O/c1-3-23(29(28-2)24-15-8-7-14-22(24)27)26-17-16-25(30-26)21-13-9-12-20(18-21)19-10-5-4-6-11-19;1-4(2,3)5/h3-18H,2H2,1H3;5H,1-3H3/b23-3-;
InChIKeyRXOLPHQJKZZZPR-MVPMQIBZSA-N
MW503.11 g/mol
LogP9.00
Rot. Bonds6

About 2-chloro-N-(methylideneamino)-N-[(Z)-1-[5-(3-phenylphenyl)thiophen-2-yl]prop-1-enyl]aniline;2-methylpropan-2-ol

2-chloro-N-(methylideneamino)-N-[(Z)-1-[5-(3-phenylphenyl)thiophen-2-yl]prop-1-enyl]aniline;2-methylpropan-2-ol (PubChem CID 143386091) has the molecular formula C30H31ClN2OS and a molecular weight of 503.11 g/mol. Its IUPAC name is 2-chloro-N-(methylideneamino)-N-[(Z)-1-[5-(3-phenylphenyl)thiophen-2-yl]prop-1-enyl]aniline;2-methylpropan-2-ol.

Molecular Properties

Compound Name2-chloro-N-(methylideneamino)-N-[(Z)-1-[5-(3-phenylphenyl)thiophen-2-yl]prop-1-enyl]aniline;2-methylpropan-2-ol
PubChem CID143386091
Molecular FormulaC30H31ClN2OS
Molecular Weight503.11 g/mol
Exact Mass502.18
IUPAC Name2-chloro-N-(methylideneamino)-N-[(Z)-1-[5-(3-phenylphenyl)thiophen-2-yl]prop-1-enyl]aniline;2-methylpropan-2-ol
SMILESC=NN(/C(=C\C)c1ccc(-c2cccc(-c3ccccc3)c2)s1)c1ccccc1Cl.CC(C)(C)O
InChIInChI=1S/C26H21ClN2S.C4H10O/c1-3-23(29(28-2)24-15-8-7-14-22(24)27)26-17-16-25(30-26)21-13-9-12-20(18-21)19-10-5-4-6-11-19;1-4(2,3)5/h3-18H,2H2,1H3;5H,1-3H3/b23-3-;
InChIKeyRXOLPHQJKZZZPR-MVPMQIBZSA-N
XLogP9.00
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.11
LogP ≤ 59.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 173499578
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5-(4-phenylphenyl)thiophene-2-carboxylic acid
CID 7130760
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CID 11734344
5-[3-(N-(2,4-dichlorobenzoyl)anilino)phenyl]thiophene-2-carboxylic acid
CID 67426759
2,5-bis(3,5-diphenylphenyl)thiophene
CID 175285531
bis(1,3-diphenylbenzene);ethane
CID 144938975
5-phenylthiophene-2-carbothioate
CID 86737927
5-(3-chlorophenyl)-N-[(2S)-4-phenylbutan-2-yl]thiophene-2-carboxamide
CID 92762194
1-[5-[4-[1-(2-chlorophenyl)-3-(2-hydroxypropan-2-yl)pyrazol-5-yl]phenyl]thiophen-2-yl]ethanone
CID 59632988
1,3-diphenylbenzene;ethane;methane
CID 171489435

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(methylideneamino)-N-[(Z)-1-[5-(3-phenylphenyl)thiophen-2-yl]prop-1-enyl]aniline;2-methylpropan-2-ol?
The IUPAC name of 2-chloro-N-(methylideneamino)-N-[(Z)-1-[5-(3-phenylphenyl)thiophen-2-yl]prop-1-enyl]aniline;2-methylpropan-2-ol (CID 143386091) is 2-chloro-N-(methylideneamino)-N-[(Z)-1-[5-(3-phenylphenyl)thiophen-2-yl]prop-1-enyl]aniline;2-methylpropan-2-ol.
What is the SMILES notation for 2-chloro-N-(methylideneamino)-N-[(Z)-1-[5-(3-phenylphenyl)thiophen-2-yl]prop-1-enyl]aniline;2-methylpropan-2-ol?
The canonical SMILES for 2-chloro-N-(methylideneamino)-N-[(Z)-1-[5-(3-phenylphenyl)thiophen-2-yl]prop-1-enyl]aniline;2-methylpropan-2-ol is C=NN(/C(=C\C)c1ccc(-c2cccc(-c3ccccc3)c2)s1)c1ccccc1Cl.CC(C)(C)O.
What is the InChIKey of 2-chloro-N-(methylideneamino)-N-[(Z)-1-[5-(3-phenylphenyl)thiophen-2-yl]prop-1-enyl]aniline;2-methylpropan-2-ol?
The InChIKey is RXOLPHQJKZZZPR-MVPMQIBZSA-N. The full InChI is InChI=1S/C26H21ClN2S.C4H10O/c1-3-23(29(28-2)24-15-8-7-14-22(24)27)26-17-16-25(30-26)21-13-9-12-20(18-21)19-10-5-4-6-11-19;1-4(2,3)5/h3-18H,2H2,1H3;5H,1-3H3/b23-3-;.
What are the key properties of 2-chloro-N-(methylideneamino)-N-[(Z)-1-[5-(3-phenylphenyl)thiophen-2-yl]prop-1-enyl]aniline;2-methylpropan-2-ol?
2-chloro-N-(methylideneamino)-N-[(Z)-1-[5-(3-phenylphenyl)thiophen-2-yl]prop-1-enyl]aniline;2-methylpropan-2-ol has a molecular weight of 503.11 g/mol, XLogP of 9.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(methylideneamino)-N-[(Z)-1-[5-(3-phenylphenyl)thiophen-2-yl]prop-1-enyl]aniline;2-methylpropan-2-ol is sourced from PubChem (CID 143386091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).