5-(2-chloroethyl)-2,4-dithiophen-2-yl-1,3-thiazole

C13H10ClNS3 — CID 28709881

IUPAC5-(2-chloroethyl)-2,4-dithiophen-2-yl-1,3-thiazole
SMILESClCCc1sc(-c2cccs2)nc1-c1cccs1
InChIInChI=1S/C13H10ClNS3/c14-6-5-10-12(9-3-1-7-16-9)15-13(18-10)11-4-2-8-17-11/h1-4,7-8H,5-6H2
InChIKeyVCSAVMGCRYKQGN-UHFFFAOYSA-N
MW311.88 g/mol
LogP5.38
Rot. Bonds4

About 5-(2-chloroethyl)-2,4-dithiophen-2-yl-1,3-thiazole

5-(2-chloroethyl)-2,4-dithiophen-2-yl-1,3-thiazole (PubChem CID 28709881) has the molecular formula C13H10ClNS3 and a molecular weight of 311.88 g/mol. Its IUPAC name is 5-(2-chloroethyl)-2,4-dithiophen-2-yl-1,3-thiazole.

Molecular Properties

Compound Name5-(2-chloroethyl)-2,4-dithiophen-2-yl-1,3-thiazole
PubChem CID28709881
Molecular FormulaC13H10ClNS3
Molecular Weight311.88 g/mol
Exact Mass310.97
IUPAC Name5-(2-chloroethyl)-2,4-dithiophen-2-yl-1,3-thiazole
SMILESClCCc1sc(-c2cccs2)nc1-c1cccs1
InChIInChI=1S/C13H10ClNS3/c14-6-5-10-12(9-3-1-7-16-9)15-13(18-10)11-4-2-8-17-11/h1-4,7-8H,5-6H2
InChIKeyVCSAVMGCRYKQGN-UHFFFAOYSA-N
XLogP5.38
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.88
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2-chloroethyl)-4-phenyl-2-thiophen-2-yl-1,3-thiazole
CID 28709914
5-(2-chloroethyl)-2-(2-fluorophenyl)-4-thiophen-2-yl-1,3-thiazole
CID 28709886
5-(chloromethyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole
CID 82081726
5-(chloromethyl)-2-pyridin-3-yl-4-thiophen-2-yl-1,3-thiazole
CID 28709866
(2-phenyl-4-thiophen-2-yl-1,3-thiazol-5-yl)methanamine
CID 28709445
4-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)butan-2-amine
CID 116884857
2-(2-propyl-4-thiophen-2-yl-1,3-thiazol-5-yl)ethanamine
CID 82069570
4-chloro-N-(2,4-dithiophen-2-yl-1,3-thiazol-5-yl)benzamide
CID 171703835
5-ethyl-4-thiophen-2-yl-1,3-thiazol-2-amine;hydrochloride
CID 46736490
2-chloro-5-thiophen-2-yl-1,3,4-thiadiazole
CID 14091186
4-methyl-2-thiophen-2-yl-1,3-thiazole-5-sulfonyl chloride
CID 82093836
1-(4-chlorophenyl)-3-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]urea
CID 90546926

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-2,4-dithiophen-2-yl-1,3-thiazole?
The IUPAC name of 5-(2-chloroethyl)-2,4-dithiophen-2-yl-1,3-thiazole (CID 28709881) is 5-(2-chloroethyl)-2,4-dithiophen-2-yl-1,3-thiazole.
What is the SMILES notation for 5-(2-chloroethyl)-2,4-dithiophen-2-yl-1,3-thiazole?
The canonical SMILES for 5-(2-chloroethyl)-2,4-dithiophen-2-yl-1,3-thiazole is ClCCc1sc(-c2cccs2)nc1-c1cccs1.
What is the InChIKey of 5-(2-chloroethyl)-2,4-dithiophen-2-yl-1,3-thiazole?
The InChIKey is VCSAVMGCRYKQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNS3/c14-6-5-10-12(9-3-1-7-16-9)15-13(18-10)11-4-2-8-17-11/h1-4,7-8H,5-6H2.
What are the key properties of 5-(2-chloroethyl)-2,4-dithiophen-2-yl-1,3-thiazole?
5-(2-chloroethyl)-2,4-dithiophen-2-yl-1,3-thiazole has a molecular weight of 311.88 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-2,4-dithiophen-2-yl-1,3-thiazole is sourced from PubChem (CID 28709881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).