5-chloro-2-(4,5-dihydro-1,3-thiazol-2-ylmethylidene)-3-octyl-1,3-benzothiazole

C19H25ClN2S2 — CID 71017195

IUPAC5-chloro-2-(4,5-dihydro-1,3-thiazol-2-ylmethylidene)-3-octyl-1,3-benzothiazole
SMILESCCCCCCCCN1C(=CC2=NCCS2)Sc2ccc(Cl)cc21
InChIInChI=1S/C19H25ClN2S2/c1-2-3-4-5-6-7-11-22-16-13-15(20)8-9-17(16)24-19(22)14-18-21-10-12-23-18/h8-9,13-14H,2-7,10-12H2,1H3
InChIKeyUGOSGJMASZQSBG-UHFFFAOYSA-N
MW381.01 g/mol
LogP6.60
Rot. Bonds8

About 5-chloro-2-(4,5-dihydro-1,3-thiazol-2-ylmethylidene)-3-octyl-1,3-benzothiazole

5-chloro-2-(4,5-dihydro-1,3-thiazol-2-ylmethylidene)-3-octyl-1,3-benzothiazole (PubChem CID 71017195) has the molecular formula C19H25ClN2S2 and a molecular weight of 381.01 g/mol. Its IUPAC name is 5-chloro-2-(4,5-dihydro-1,3-thiazol-2-ylmethylidene)-3-octyl-1,3-benzothiazole.

Molecular Properties

Compound Name5-chloro-2-(4,5-dihydro-1,3-thiazol-2-ylmethylidene)-3-octyl-1,3-benzothiazole
PubChem CID71017195
Molecular FormulaC19H25ClN2S2
Molecular Weight381.01 g/mol
Exact Mass380.11
IUPAC Name5-chloro-2-(4,5-dihydro-1,3-thiazol-2-ylmethylidene)-3-octyl-1,3-benzothiazole
SMILESCCCCCCCCN1C(=CC2=NCCS2)Sc2ccc(Cl)cc21
InChIInChI=1S/C19H25ClN2S2/c1-2-3-4-5-6-7-11-22-16-13-15(20)8-9-17(16)24-19(22)14-18-21-10-12-23-18/h8-9,13-14H,2-7,10-12H2,1H3
InChIKeyUGOSGJMASZQSBG-UHFFFAOYSA-N
XLogP6.60
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.01
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4,5-dihydro-1,3-thiazol-2-ylmethylidene)-3-octyl-1,3-benzothiazole?
The IUPAC name of 5-chloro-2-(4,5-dihydro-1,3-thiazol-2-ylmethylidene)-3-octyl-1,3-benzothiazole (CID 71017195) is 5-chloro-2-(4,5-dihydro-1,3-thiazol-2-ylmethylidene)-3-octyl-1,3-benzothiazole.
What is the SMILES notation for 5-chloro-2-(4,5-dihydro-1,3-thiazol-2-ylmethylidene)-3-octyl-1,3-benzothiazole?
The canonical SMILES for 5-chloro-2-(4,5-dihydro-1,3-thiazol-2-ylmethylidene)-3-octyl-1,3-benzothiazole is CCCCCCCCN1C(=CC2=NCCS2)Sc2ccc(Cl)cc21.
What is the InChIKey of 5-chloro-2-(4,5-dihydro-1,3-thiazol-2-ylmethylidene)-3-octyl-1,3-benzothiazole?
The InChIKey is UGOSGJMASZQSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2S2/c1-2-3-4-5-6-7-11-22-16-13-15(20)8-9-17(16)24-19(22)14-18-21-10-12-23-18/h8-9,13-14H,2-7,10-12H2,1H3.
What are the key properties of 5-chloro-2-(4,5-dihydro-1,3-thiazol-2-ylmethylidene)-3-octyl-1,3-benzothiazole?
5-chloro-2-(4,5-dihydro-1,3-thiazol-2-ylmethylidene)-3-octyl-1,3-benzothiazole has a molecular weight of 381.01 g/mol, XLogP of 6.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4,5-dihydro-1,3-thiazol-2-ylmethylidene)-3-octyl-1,3-benzothiazole is sourced from PubChem (CID 71017195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).