2-[[10-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethanol

C21H18N2OS3 — CID 165030441

IUPAC2-[[10-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethanol
SMILES[C-]#[N+]/C(=C\c1cc2sc3cc(N(C)CCO)sc3c2s1)c1ccc(C)cc1
InChIInChI=1S/C21H18N2OS3/c1-13-4-6-14(7-5-13)16(22-2)10-15-11-17-20(25-15)21-18(26-17)12-19(27-21)23(3)8-9-24/h4-7,10-12,24H,8-9H2,1,3H3/b16-10-
InChIKeyZGUFTSAFRXJHNR-YBEGLDIGSA-N
MW410.59 g/mol
LogP6.33
Rot. Bonds5

About 2-[[10-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethanol

2-[[10-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethanol (PubChem CID 165030441) has the molecular formula C21H18N2OS3 and a molecular weight of 410.59 g/mol. Its IUPAC name is 2-[[10-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethanol.

Molecular Properties

Compound Name2-[[10-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethanol
PubChem CID165030441
Molecular FormulaC21H18N2OS3
Molecular Weight410.59 g/mol
Exact Mass410.06
IUPAC Name2-[[10-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethanol
SMILES[C-]#[N+]/C(=C\c1cc2sc3cc(N(C)CCO)sc3c2s1)c1ccc(C)cc1
InChIInChI=1S/C21H18N2OS3/c1-13-4-6-14(7-5-13)16(22-2)10-15-11-17-20(25-15)21-18(26-17)12-19(27-21)23(3)8-9-24/h4-7,10-12,24H,8-9H2,1,3H3/b16-10-
InChIKeyZGUFTSAFRXJHNR-YBEGLDIGSA-N
XLogP6.33
TPSA27.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.59
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-[[10-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethanol with MolForge

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Related Compounds

2-[[2-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]-1-benzothiophen-6-yl]-methylamino]ethanol
CID 165107199
4-[(Z)-2-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-isocyanoethenyl]benzonitrile;4-[(Z)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-1-isocyanoethenyl]benzonitrile;methane;4-methylbenzenesulfonyl chloride;N-methylmethanamine
CID 165057771
2-[N-methyl-4-(4-methylphenyl)anilino]ethanol
CID 134375637
2-[4-[1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]-3-(4-methylphenyl)prop-2-enenitrile
CID 74007189
(Z)-3-[4-(dibutylamino)phenyl]-2-[4-[(Z)-1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]prop-2-enenitrile
CID 158938003
6-[2-hydroxyethyl(pentyl)amino]thieno[3,2-b][1]benzothiole-2-carbaldehyde
CID 139380363
4-methylbenzoyl isocyanide
CID 159571574
1-(2,2-diisocyanoethenyl)-4-methylbenzene
CID 58090174
2-[methyl(thieno[3,2-b][1]benzothiol-6-yl)amino]ethanol
CID 139314965
2-[4-(2,2-diisocyanoethenyl)-N-(2-hydroxyethyl)-3-methylanilino]ethanol
CID 59722345
5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophene-2-carbaldehyde
CID 138667112
1-[4-(diethylamino)phenyl]-3-[2-hydroxyethyl(methyl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571769

Frequently Asked Questions

What is the IUPAC name of 2-[[10-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethanol?
The IUPAC name of 2-[[10-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethanol (CID 165030441) is 2-[[10-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethanol.
What is the SMILES notation for 2-[[10-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethanol?
The canonical SMILES for 2-[[10-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethanol is [C-]#[N+]/C(=C\c1cc2sc3cc(N(C)CCO)sc3c2s1)c1ccc(C)cc1.
What is the InChIKey of 2-[[10-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethanol?
The InChIKey is ZGUFTSAFRXJHNR-YBEGLDIGSA-N. The full InChI is InChI=1S/C21H18N2OS3/c1-13-4-6-14(7-5-13)16(22-2)10-15-11-17-20(25-15)21-18(26-17)12-19(27-21)23(3)8-9-24/h4-7,10-12,24H,8-9H2,1,3H3/b16-10-.
What are the key properties of 2-[[10-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethanol?
2-[[10-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethanol has a molecular weight of 410.59 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[10-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethanol is sourced from PubChem (CID 165030441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).