2-(2-chloro-3H-benzimidazol-5-yl)-1,3-thiazole;2-chloro-6-methylsulfonyl-1H-benzimidazole;5-chloro-1-phenyltetrazole

C25H18Cl3N9O2S2 — CID 158336930

IUPAC2-(2-chloro-3H-benzimidazol-5-yl)-1,3-thiazole;2-chloro-6-methylsulfonyl-1H-benzimidazole;5-chloro-1-phenyltetrazole
SMILESCS(=O)(=O)c1ccc2nc(Cl)[nH]c2c1.Clc1nc2ccc(-c3nccs3)cc2[nH]1.Clc1nnnn1-c1ccccc1
InChIInChI=1S/C10H6ClN3S.C8H7ClN2O2S.C7H5ClN4/c11-10-13-7-2-1-6(5-8(7)14-10)9-12-3-4-15-9;1-14(12,13)5-2-3-6-7(4-5)11-8(9)10-6;8-7-9-10-11-12(7)6-4-2-1-3-5-6/h1-5H,(H,13,14);2-4H,1H3,(H,10,11);1-5H
InChIKeyGQRRSJQWTRCBSU-UHFFFAOYSA-N
MW646.97 g/mol
LogP6.28
Rot. Bonds3

About 2-(2-chloro-3H-benzimidazol-5-yl)-1,3-thiazole;2-chloro-6-methylsulfonyl-1H-benzimidazole;5-chloro-1-phenyltetrazole

2-(2-chloro-3H-benzimidazol-5-yl)-1,3-thiazole;2-chloro-6-methylsulfonyl-1H-benzimidazole;5-chloro-1-phenyltetrazole (PubChem CID 158336930) has the molecular formula C25H18Cl3N9O2S2 and a molecular weight of 646.97 g/mol. Its IUPAC name is 2-(2-chloro-3H-benzimidazol-5-yl)-1,3-thiazole;2-chloro-6-methylsulfonyl-1H-benzimidazole;5-chloro-1-phenyltetrazole.

Molecular Properties

Compound Name2-(2-chloro-3H-benzimidazol-5-yl)-1,3-thiazole;2-chloro-6-methylsulfonyl-1H-benzimidazole;5-chloro-1-phenyltetrazole
PubChem CID158336930
Molecular FormulaC25H18Cl3N9O2S2
Molecular Weight646.97 g/mol
Exact Mass645.01
IUPAC Name2-(2-chloro-3H-benzimidazol-5-yl)-1,3-thiazole;2-chloro-6-methylsulfonyl-1H-benzimidazole;5-chloro-1-phenyltetrazole
SMILESCS(=O)(=O)c1ccc2nc(Cl)[nH]c2c1.Clc1nc2ccc(-c3nccs3)cc2[nH]1.Clc1nnnn1-c1ccccc1
InChIInChI=1S/C10H6ClN3S.C8H7ClN2O2S.C7H5ClN4/c11-10-13-7-2-1-6(5-8(7)14-10)9-12-3-4-15-9;1-14(12,13)5-2-3-6-7(4-5)11-8(9)10-6;8-7-9-10-11-12(7)6-4-2-1-3-5-6/h1-5H,(H,13,14);2-4H,1H3,(H,10,11);1-5H
InChIKeyGQRRSJQWTRCBSU-UHFFFAOYSA-N
XLogP6.28
TPSA147.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.97
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3H-benzimidazol-5-yl)-1,3-thiazole;2-chloro-6-methylsulfonyl-1H-benzimidazole;5-chloro-1-phenyltetrazole?
The IUPAC name of 2-(2-chloro-3H-benzimidazol-5-yl)-1,3-thiazole;2-chloro-6-methylsulfonyl-1H-benzimidazole;5-chloro-1-phenyltetrazole (CID 158336930) is 2-(2-chloro-3H-benzimidazol-5-yl)-1,3-thiazole;2-chloro-6-methylsulfonyl-1H-benzimidazole;5-chloro-1-phenyltetrazole.
What is the SMILES notation for 2-(2-chloro-3H-benzimidazol-5-yl)-1,3-thiazole;2-chloro-6-methylsulfonyl-1H-benzimidazole;5-chloro-1-phenyltetrazole?
The canonical SMILES for 2-(2-chloro-3H-benzimidazol-5-yl)-1,3-thiazole;2-chloro-6-methylsulfonyl-1H-benzimidazole;5-chloro-1-phenyltetrazole is CS(=O)(=O)c1ccc2nc(Cl)[nH]c2c1.Clc1nc2ccc(-c3nccs3)cc2[nH]1.Clc1nnnn1-c1ccccc1.
What is the InChIKey of 2-(2-chloro-3H-benzimidazol-5-yl)-1,3-thiazole;2-chloro-6-methylsulfonyl-1H-benzimidazole;5-chloro-1-phenyltetrazole?
The InChIKey is GQRRSJQWTRCBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClN3S.C8H7ClN2O2S.C7H5ClN4/c11-10-13-7-2-1-6(5-8(7)14-10)9-12-3-4-15-9;1-14(12,13)5-2-3-6-7(4-5)11-8(9)10-6;8-7-9-10-11-12(7)6-4-2-1-3-5-6/h1-5H,(H,13,14);2-4H,1H3,(H,10,11);1-5H.
What are the key properties of 2-(2-chloro-3H-benzimidazol-5-yl)-1,3-thiazole;2-chloro-6-methylsulfonyl-1H-benzimidazole;5-chloro-1-phenyltetrazole?
2-(2-chloro-3H-benzimidazol-5-yl)-1,3-thiazole;2-chloro-6-methylsulfonyl-1H-benzimidazole;5-chloro-1-phenyltetrazole has a molecular weight of 646.97 g/mol, XLogP of 6.28, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3H-benzimidazol-5-yl)-1,3-thiazole;2-chloro-6-methylsulfonyl-1H-benzimidazole;5-chloro-1-phenyltetrazole is sourced from PubChem (CID 158336930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).