N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide

C19H14Cl2N6OS2 — CID 1306437

IUPACN-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1ccccc1)Nc1ncc(Cc2cccc(Cl)c2Cl)s1
InChIInChI=1S/C19H14Cl2N6OS2/c20-15-8-4-5-12(17(15)21)9-14-10-22-18(30-14)23-16(28)11-29-19-24-25-26-27(19)13-6-2-1-3-7-13/h1-8,10H,9,11H2,(H,22,23,28)
InChIKeyFSQUHGTUSMOEGB-UHFFFAOYSA-N
MW477.40 g/mol
LogP4.75
Rot. Bonds7

About N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide

N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide (PubChem CID 1306437) has the molecular formula C19H14Cl2N6OS2 and a molecular weight of 477.40 g/mol. Its IUPAC name is N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
PubChem CID1306437
Molecular FormulaC19H14Cl2N6OS2
Molecular Weight477.40 g/mol
Exact Mass476.00
IUPAC NameN-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1ccccc1)Nc1ncc(Cc2cccc(Cl)c2Cl)s1
InChIInChI=1S/C19H14Cl2N6OS2/c20-15-8-4-5-12(17(15)21)9-14-10-22-18(30-14)23-16(28)11-29-19-24-25-26-27(19)13-6-2-1-3-7-13/h1-8,10H,9,11H2,(H,22,23,28)
InChIKeyFSQUHGTUSMOEGB-UHFFFAOYSA-N
XLogP4.75
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.40
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide (CID 1306437) is N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide is O=C(CSc1nnnn1-c1ccccc1)Nc1ncc(Cc2cccc(Cl)c2Cl)s1.
What is the InChIKey of N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is FSQUHGTUSMOEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N6OS2/c20-15-8-4-5-12(17(15)21)9-14-10-22-18(30-14)23-16(28)11-29-19-24-25-26-27(19)13-6-2-1-3-7-13/h1-8,10H,9,11H2,(H,22,23,28).
What are the key properties of N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 477.40 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 1306437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).