N-[(2-chlorophenyl)methyl]-2-[2-(sulfanylmethyl)-1,3-thiazol-4-yl]acetamide

C13H13ClN2OS2 — CID 91525687

IUPACN-[(2-chlorophenyl)methyl]-2-[2-(sulfanylmethyl)-1,3-thiazol-4-yl]acetamide
SMILESO=C(Cc1csc(CS)n1)NCc1ccccc1Cl
InChIInChI=1S/C13H13ClN2OS2/c14-11-4-2-1-3-9(11)6-15-12(17)5-10-8-19-13(7-18)16-10/h1-4,8,18H,5-7H2,(H,15,17)
InChIKeyXKTDGNGNTFVXRE-UHFFFAOYSA-N
MW312.85 g/mol
LogP3.09
Rot. Bonds5

About N-[(2-chlorophenyl)methyl]-2-[2-(sulfanylmethyl)-1,3-thiazol-4-yl]acetamide

N-[(2-chlorophenyl)methyl]-2-[2-(sulfanylmethyl)-1,3-thiazol-4-yl]acetamide (PubChem CID 91525687) has the molecular formula C13H13ClN2OS2 and a molecular weight of 312.85 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[2-(sulfanylmethyl)-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[2-(sulfanylmethyl)-1,3-thiazol-4-yl]acetamide
PubChem CID91525687
Molecular FormulaC13H13ClN2OS2
Molecular Weight312.85 g/mol
Exact Mass312.02
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[2-(sulfanylmethyl)-1,3-thiazol-4-yl]acetamide
SMILESO=C(Cc1csc(CS)n1)NCc1ccccc1Cl
InChIInChI=1S/C13H13ClN2OS2/c14-11-4-2-1-3-9(11)6-15-12(17)5-10-8-19-13(7-18)16-10/h1-4,8,18H,5-7H2,(H,15,17)
InChIKeyXKTDGNGNTFVXRE-UHFFFAOYSA-N
XLogP3.09
TPSA41.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.85
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethyl-1,3-thiazol-4-yl)-N-[[2-(hydroxymethyl)phenyl]methyl]acetamide
CID 47466332
2-[2-[2-[(2,6-dichlorophenyl)methylamino]-2-oxoethyl]-1,3-thiazol-4-yl]acetate
CID 9148055
N-[(2-chlorophenyl)methyl]-2-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]acetamide
CID 27378029
2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 16898708
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 27286822
2-(1-benzothiophen-3-yl)-N-[(2-chlorophenyl)methyl]acetamide
CID 46261254
N-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 16881397
N-[(2-chlorophenyl)methyl]-2-(2,6-dichlorophenyl)acetamide
CID 2679601
N-[(2-methylphenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 31251684
2-[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid
CID 9148295
2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 46427782
2-[2-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]phenyl]acetic acid
CID 81311652

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[2-(sulfanylmethyl)-1,3-thiazol-4-yl]acetamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[2-(sulfanylmethyl)-1,3-thiazol-4-yl]acetamide (CID 91525687) is N-[(2-chlorophenyl)methyl]-2-[2-(sulfanylmethyl)-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[2-(sulfanylmethyl)-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[2-(sulfanylmethyl)-1,3-thiazol-4-yl]acetamide is O=C(Cc1csc(CS)n1)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[2-(sulfanylmethyl)-1,3-thiazol-4-yl]acetamide?
The InChIKey is XKTDGNGNTFVXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2OS2/c14-11-4-2-1-3-9(11)6-15-12(17)5-10-8-19-13(7-18)16-10/h1-4,8,18H,5-7H2,(H,15,17).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[2-(sulfanylmethyl)-1,3-thiazol-4-yl]acetamide?
N-[(2-chlorophenyl)methyl]-2-[2-(sulfanylmethyl)-1,3-thiazol-4-yl]acetamide has a molecular weight of 312.85 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[2-(sulfanylmethyl)-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 91525687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).