2-(4-methylcyclohexylidene)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile

C21H18N2O2S — CID 1121556

IUPAC2-(4-methylcyclohexylidene)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile
SMILESCC1CCC(=C(C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)CC1
InChIInChI=1S/C21H18N2O2S/c1-13-6-8-14(9-7-13)17(11-22)20-23-18(12-26-20)16-10-15-4-2-3-5-19(15)25-21(16)24/h2-5,10,12-13H,6-9H2,1H3/b17-14-
InChIKeyGUOSVWHMHFUXPT-VKAVYKQESA-N
MW362.45 g/mol
LogP5.40
Rot. Bonds2

About 2-(4-methylcyclohexylidene)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile

2-(4-methylcyclohexylidene)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile (PubChem CID 1121556) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is 2-(4-methylcyclohexylidene)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-(4-methylcyclohexylidene)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile
PubChem CID1121556
Molecular FormulaC21H18N2O2S
Molecular Weight362.45 g/mol
Exact Mass362.11
IUPAC Name2-(4-methylcyclohexylidene)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile
SMILESCC1CCC(=C(C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)CC1
InChIInChI=1S/C21H18N2O2S/c1-13-6-8-14(9-7-13)17(11-22)20-23-18(12-26-20)16-10-15-4-2-3-5-19(15)25-21(16)24/h2-5,10,12-13H,6-9H2,1H3/b17-14-
InChIKeyGUOSVWHMHFUXPT-VKAVYKQESA-N
XLogP5.40
TPSA66.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.45
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylcyclohexylidene)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile?
The IUPAC name of 2-(4-methylcyclohexylidene)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile (CID 1121556) is 2-(4-methylcyclohexylidene)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile.
What is the SMILES notation for 2-(4-methylcyclohexylidene)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile?
The canonical SMILES for 2-(4-methylcyclohexylidene)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile is CC1CCC(=C(C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)CC1.
What is the InChIKey of 2-(4-methylcyclohexylidene)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile?
The InChIKey is GUOSVWHMHFUXPT-VKAVYKQESA-N. The full InChI is InChI=1S/C21H18N2O2S/c1-13-6-8-14(9-7-13)17(11-22)20-23-18(12-26-20)16-10-15-4-2-3-5-19(15)25-21(16)24/h2-5,10,12-13H,6-9H2,1H3/b17-14-.
What are the key properties of 2-(4-methylcyclohexylidene)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile?
2-(4-methylcyclohexylidene)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile has a molecular weight of 362.45 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylcyclohexylidene)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile is sourced from PubChem (CID 1121556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).