5-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole

C14H14ClN3S — CID 63280677

IUPAC5-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole
SMILESCc1ncsc1Cn1c(C(C)Cl)nc2ccccc21
InChIInChI=1S/C14H14ClN3S/c1-9(15)14-17-11-5-3-4-6-12(11)18(14)7-13-10(2)16-8-19-13/h3-6,8-9H,7H2,1-2H3
InChIKeyJOMQUVDNCBMRLK-UHFFFAOYSA-N
MW291.81 g/mol
LogP4.15
Rot. Bonds3

About 5-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole

5-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole (PubChem CID 63280677) has the molecular formula C14H14ClN3S and a molecular weight of 291.81 g/mol. Its IUPAC name is 5-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole
PubChem CID63280677
Molecular FormulaC14H14ClN3S
Molecular Weight291.81 g/mol
Exact Mass291.06
IUPAC Name5-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole
SMILESCc1ncsc1Cn1c(C(C)Cl)nc2ccccc21
InChIInChI=1S/C14H14ClN3S/c1-9(15)14-17-11-5-3-4-6-12(11)18(14)7-13-10(2)16-8-19-13/h3-6,8-9H,7H2,1-2H3
InChIKeyJOMQUVDNCBMRLK-UHFFFAOYSA-N
XLogP4.15
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.81
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole?
The IUPAC name of 5-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole (CID 63280677) is 5-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 5-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole?
The canonical SMILES for 5-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole is Cc1ncsc1Cn1c(C(C)Cl)nc2ccccc21.
What is the InChIKey of 5-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole?
The InChIKey is JOMQUVDNCBMRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3S/c1-9(15)14-17-11-5-3-4-6-12(11)18(14)7-13-10(2)16-8-19-13/h3-6,8-9H,7H2,1-2H3.
What are the key properties of 5-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole?
5-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole has a molecular weight of 291.81 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 63280677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).