4-methyl-2-nitro-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]benzonitrile

C22H19N3O2S — CID 90322195

IUPAC4-methyl-2-nitro-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]benzonitrile
SMILESCc1cc([N+](=O)[O-])c(C#N)cc1Cc1nc(-c2ccc3c(c2)CCCC3)cs1
InChIInChI=1S/C22H19N3O2S/c1-14-8-21(25(26)27)19(12-23)10-18(14)11-22-24-20(13-28-22)17-7-6-15-4-2-3-5-16(15)9-17/h6-10,13H,2-5,11H2,1H3
InChIKeyQVMPBRJESVCASL-UHFFFAOYSA-N
MW389.48 g/mol
LogP5.37
Rot. Bonds4

About 4-methyl-2-nitro-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]benzonitrile

4-methyl-2-nitro-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]benzonitrile (PubChem CID 90322195) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is 4-methyl-2-nitro-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-methyl-2-nitro-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]benzonitrile
PubChem CID90322195
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name4-methyl-2-nitro-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]benzonitrile
SMILESCc1cc([N+](=O)[O-])c(C#N)cc1Cc1nc(-c2ccc3c(c2)CCCC3)cs1
InChIInChI=1S/C22H19N3O2S/c1-14-8-21(25(26)27)19(12-23)10-18(14)11-22-24-20(13-28-22)17-7-6-15-4-2-3-5-16(15)9-17/h6-10,13H,2-5,11H2,1H3
InChIKeyQVMPBRJESVCASL-UHFFFAOYSA-N
XLogP5.37
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-nitro-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]benzonitrile?
The IUPAC name of 4-methyl-2-nitro-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]benzonitrile (CID 90322195) is 4-methyl-2-nitro-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-methyl-2-nitro-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-methyl-2-nitro-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]benzonitrile is Cc1cc([N+](=O)[O-])c(C#N)cc1Cc1nc(-c2ccc3c(c2)CCCC3)cs1.
What is the InChIKey of 4-methyl-2-nitro-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]benzonitrile?
The InChIKey is QVMPBRJESVCASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-14-8-21(25(26)27)19(12-23)10-18(14)11-22-24-20(13-28-22)17-7-6-15-4-2-3-5-16(15)9-17/h6-10,13H,2-5,11H2,1H3.
What are the key properties of 4-methyl-2-nitro-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]benzonitrile?
4-methyl-2-nitro-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]benzonitrile has a molecular weight of 389.48 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-nitro-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]benzonitrile is sourced from PubChem (CID 90322195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).