2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-(4-methylphenyl)-1,3-thiazole

C14H13Cl2NS2 — CID 3529923

IUPAC2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-(4-methylphenyl)-1,3-thiazole
SMILESCc1ccc(-c2csc(SCC3CC3(Cl)Cl)n2)cc1
InChIInChI=1S/C14H13Cl2NS2/c1-9-2-4-10(5-3-9)12-8-19-13(17-12)18-7-11-6-14(11,15)16/h2-5,8,11H,6-7H2,1H3
InChIKeyWKINJDGXFCQSLR-UHFFFAOYSA-N
MW330.31 g/mol
LogP5.40
Rot. Bonds4

About 2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-(4-methylphenyl)-1,3-thiazole

2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-(4-methylphenyl)-1,3-thiazole (PubChem CID 3529923) has the molecular formula C14H13Cl2NS2 and a molecular weight of 330.31 g/mol. Its IUPAC name is 2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-(4-methylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-(4-methylphenyl)-1,3-thiazole
PubChem CID3529923
Molecular FormulaC14H13Cl2NS2
Molecular Weight330.31 g/mol
Exact Mass328.99
IUPAC Name2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-(4-methylphenyl)-1,3-thiazole
SMILESCc1ccc(-c2csc(SCC3CC3(Cl)Cl)n2)cc1
InChIInChI=1S/C14H13Cl2NS2/c1-9-2-4-10(5-3-9)12-8-19-13(17-12)18-7-11-6-14(11,15)16/h2-5,8,11H,6-7H2,1H3
InChIKeyWKINJDGXFCQSLR-UHFFFAOYSA-N
XLogP5.40
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.31
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-bromophenyl)-2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-1,3-thiazole
CID 3329140
N,N-dimethyl-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]ethanamine
CID 134066061
N,N-dimethyl-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 4001168
4-(4-chlorophenyl)-2-ethylsulfanyl-1,3-thiazole
CID 19194234
(2S)-1-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]piperidine-2-carboxamide
CID 8564762
N-(3-methylphenyl)-3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide
CID 4203345
1-[(2,2-dichlorocyclopropyl)methyl]-4-methylbenzene
CID 3282668
N-(4-fluorophenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 4544119
N-(2,5-dichlorophenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 5002916
2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-N',N'-diphenylacetohydrazide
CID 3965817
N-(4-tert-butylphenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 3312350
diethyl 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanedioate
CID 134066790

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-(4-methylphenyl)-1,3-thiazole?
The IUPAC name of 2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-(4-methylphenyl)-1,3-thiazole (CID 3529923) is 2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-(4-methylphenyl)-1,3-thiazole.
What is the SMILES notation for 2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-(4-methylphenyl)-1,3-thiazole?
The canonical SMILES for 2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-(4-methylphenyl)-1,3-thiazole is Cc1ccc(-c2csc(SCC3CC3(Cl)Cl)n2)cc1.
What is the InChIKey of 2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-(4-methylphenyl)-1,3-thiazole?
The InChIKey is WKINJDGXFCQSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NS2/c1-9-2-4-10(5-3-9)12-8-19-13(17-12)18-7-11-6-14(11,15)16/h2-5,8,11H,6-7H2,1H3.
What are the key properties of 2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-(4-methylphenyl)-1,3-thiazole?
2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-(4-methylphenyl)-1,3-thiazole has a molecular weight of 330.31 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-(4-methylphenyl)-1,3-thiazole is sourced from PubChem (CID 3529923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).