N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide

C20H17ClN6OS2 — CID 2237660

IUPACN-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1ccc(-n2nnnc2SCC(=O)Nc2ncc(Cc3ccccc3Cl)s2)cc1
InChIInChI=1S/C20H17ClN6OS2/c1-13-6-8-15(9-7-13)27-20(24-25-26-27)29-12-18(28)23-19-22-11-16(30-19)10-14-4-2-3-5-17(14)21/h2-9,11H,10,12H2,1H3,(H,22,23,28)
InChIKeyKJDJULNZKOWFNF-UHFFFAOYSA-N
MW456.98 g/mol
LogP4.40
Rot. Bonds7

About N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide

N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 2237660) has the molecular formula C20H17ClN6OS2 and a molecular weight of 456.98 g/mol. Its IUPAC name is N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID2237660
Molecular FormulaC20H17ClN6OS2
Molecular Weight456.98 g/mol
Exact Mass456.06
IUPAC NameN-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1ccc(-n2nnnc2SCC(=O)Nc2ncc(Cc3ccccc3Cl)s2)cc1
InChIInChI=1S/C20H17ClN6OS2/c1-13-6-8-15(9-7-13)27-20(24-25-26-27)29-12-18(28)23-19-22-11-16(30-19)10-14-4-2-3-5-17(14)21/h2-9,11H,10,12H2,1H3,(H,22,23,28)
InChIKeyKJDJULNZKOWFNF-UHFFFAOYSA-N
XLogP4.40
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.98
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide (CID 2237660) is N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide is Cc1ccc(-n2nnnc2SCC(=O)Nc2ncc(Cc3ccccc3Cl)s2)cc1.
What is the InChIKey of N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is KJDJULNZKOWFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6OS2/c1-13-6-8-15(9-7-13)27-20(24-25-26-27)29-12-18(28)23-19-22-11-16(30-19)10-14-4-2-3-5-17(14)21/h2-9,11H,10,12H2,1H3,(H,22,23,28).
What are the key properties of N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide?
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 456.98 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 2237660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).