3-[4-oxo-5-[(9-prop-2-enylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-oxazolidin-3-yl]propanenitrile

C22H17N3O2S — CID 72583339

IUPAC3-[4-oxo-5-[(9-prop-2-enylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-oxazolidin-3-yl]propanenitrile
SMILESC=CCn1c2ccccc2c2cc(C=C3OC(=S)N(CCC#N)C3=O)ccc21
InChIInChI=1S/C22H17N3O2S/c1-2-11-24-18-7-4-3-6-16(18)17-13-15(8-9-19(17)24)14-20-21(26)25(12-5-10-23)22(28)27-20/h2-4,6-9,13-14H,1,5,11-12H2
InChIKeyWGCGHGARTGRKSN-UHFFFAOYSA-N
MW387.46 g/mol
LogP4.38
Rot. Bonds5

About 3-[4-oxo-5-[(9-prop-2-enylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-oxazolidin-3-yl]propanenitrile

3-[4-oxo-5-[(9-prop-2-enylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-oxazolidin-3-yl]propanenitrile (PubChem CID 72583339) has the molecular formula C22H17N3O2S and a molecular weight of 387.46 g/mol. Its IUPAC name is 3-[4-oxo-5-[(9-prop-2-enylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-oxazolidin-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-oxo-5-[(9-prop-2-enylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-oxazolidin-3-yl]propanenitrile
PubChem CID72583339
Molecular FormulaC22H17N3O2S
Molecular Weight387.46 g/mol
Exact Mass387.10
IUPAC Name3-[4-oxo-5-[(9-prop-2-enylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-oxazolidin-3-yl]propanenitrile
SMILESC=CCn1c2ccccc2c2cc(C=C3OC(=S)N(CCC#N)C3=O)ccc21
InChIInChI=1S/C22H17N3O2S/c1-2-11-24-18-7-4-3-6-16(18)17-13-15(8-9-19(17)24)14-20-21(26)25(12-5-10-23)22(28)27-20/h2-4,6-9,13-14H,1,5,11-12H2
InChIKeyWGCGHGARTGRKSN-UHFFFAOYSA-N
XLogP4.38
TPSA58.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-[2-(4-phenoxyphenyl)ethyl]-5-[(9-prop-2-enylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
CID 58785625
3-[3-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanenitrile
CID 30234196
(5E)-5-[(9-ethylcarbazol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124677543
(5E)-3-ethyl-5-[(9-ethylcarbazol-3-yl)methylidene]-2-propylimino-1,3-oxazolidin-4-one
CID 59672435
(5E)-3-ethyl-5-[(9-ethylcarbazol-3-yl)methylidene]-2-phenylimino-1,3-oxazolidin-4-one
CID 58958967
3-[2-(cyclohexen-1-yl)ethyl]-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-oxazolidine-2,4-dione
CID 76826435
(5Z)-3-ethyl-5-[(9-methylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 15375095
(5E)-3-[(4-ethoxyphenyl)methyl]-5-[(9-ethylcarbazol-3-yl)methylidene]-1,3-oxazolidine-2,4-dione
CID 58785600
(2E)-2-[(9-ethylcarbazol-3-yl)methylidene]-1-benzofuran-3-one
CID 58621794
(5E)-3-ethenylperoxy-5-[(9-ethylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 58130874
1-methyl-3-prop-2-enyl-4-sulfanylidenequinazolin-2-one
CID 3031685
5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one
CID 889118

Frequently Asked Questions

What is the IUPAC name of 3-[4-oxo-5-[(9-prop-2-enylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-oxazolidin-3-yl]propanenitrile?
The IUPAC name of 3-[4-oxo-5-[(9-prop-2-enylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-oxazolidin-3-yl]propanenitrile (CID 72583339) is 3-[4-oxo-5-[(9-prop-2-enylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-oxazolidin-3-yl]propanenitrile.
What is the SMILES notation for 3-[4-oxo-5-[(9-prop-2-enylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-oxazolidin-3-yl]propanenitrile?
The canonical SMILES for 3-[4-oxo-5-[(9-prop-2-enylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-oxazolidin-3-yl]propanenitrile is C=CCn1c2ccccc2c2cc(C=C3OC(=S)N(CCC#N)C3=O)ccc21.
What is the InChIKey of 3-[4-oxo-5-[(9-prop-2-enylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-oxazolidin-3-yl]propanenitrile?
The InChIKey is WGCGHGARTGRKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O2S/c1-2-11-24-18-7-4-3-6-16(18)17-13-15(8-9-19(17)24)14-20-21(26)25(12-5-10-23)22(28)27-20/h2-4,6-9,13-14H,1,5,11-12H2.
What are the key properties of 3-[4-oxo-5-[(9-prop-2-enylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-oxazolidin-3-yl]propanenitrile?
3-[4-oxo-5-[(9-prop-2-enylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-oxazolidin-3-yl]propanenitrile has a molecular weight of 387.46 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-oxo-5-[(9-prop-2-enylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-oxazolidin-3-yl]propanenitrile is sourced from PubChem (CID 72583339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).