N-[4-[(2-amino-2-oxoethyl)sulfanylmethyl]-1,3-thiazol-2-yl]-2-chloropropanamide

C9H12ClN3O2S2 — CID 16820645

IUPACN-[4-[(2-amino-2-oxoethyl)sulfanylmethyl]-1,3-thiazol-2-yl]-2-chloropropanamide
SMILESCC(Cl)C(=O)Nc1nc(CSCC(N)=O)cs1
InChIInChI=1S/C9H12ClN3O2S2/c1-5(10)8(15)13-9-12-6(3-17-9)2-16-4-7(11)14/h3,5H,2,4H2,1H3,(H2,11,14)(H,12,13,15)
InChIKeyDIJMAHGTGCPBJA-UHFFFAOYSA-N
MW293.80 g/mol
LogP1.43
Rot. Bonds6

About N-[4-[(2-amino-2-oxoethyl)sulfanylmethyl]-1,3-thiazol-2-yl]-2-chloropropanamide

N-[4-[(2-amino-2-oxoethyl)sulfanylmethyl]-1,3-thiazol-2-yl]-2-chloropropanamide (PubChem CID 16820645) has the molecular formula C9H12ClN3O2S2 and a molecular weight of 293.80 g/mol. Its IUPAC name is N-[4-[(2-amino-2-oxoethyl)sulfanylmethyl]-1,3-thiazol-2-yl]-2-chloropropanamide.

Molecular Properties

Compound NameN-[4-[(2-amino-2-oxoethyl)sulfanylmethyl]-1,3-thiazol-2-yl]-2-chloropropanamide
PubChem CID16820645
Molecular FormulaC9H12ClN3O2S2
Molecular Weight293.80 g/mol
Exact Mass293.01
IUPAC NameN-[4-[(2-amino-2-oxoethyl)sulfanylmethyl]-1,3-thiazol-2-yl]-2-chloropropanamide
SMILESCC(Cl)C(=O)Nc1nc(CSCC(N)=O)cs1
InChIInChI=1S/C9H12ClN3O2S2/c1-5(10)8(15)13-9-12-6(3-17-9)2-16-4-7(11)14/h3,5H,2,4H2,1H3,(H2,11,14)(H,12,13,15)
InChIKeyDIJMAHGTGCPBJA-UHFFFAOYSA-N
XLogP1.43
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-aminobutylsulfanylmethyl)-1,3-thiazol-2-yl]acetamide
CID 66233966
N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-methylbutanamide
CID 24630482
(E)-N-[4-[(2-amino-2-oxoethyl)sulfanylmethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 16820654
methyl 2-[2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate
CID 38984448
ethyl 2-(2-chloropropanoylamino)-1,3-thiazole-4-carboxylate
CID 10515652
3-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]-2-aminopropanoic acid
CID 43414247
N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-(4-chlorophenyl)sulfanylpropanamide
CID 24584497
(2R)-2-amino-N-(4-propyl-1,3-thiazol-2-yl)propanamide
CID 120873882
2-[2-(2-methylbutanoylamino)-1,3-thiazol-4-yl]acetic acid
CID 16791992
N-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]acetamide
CID 47263059
ethyl 2-[2-[[(2S)-2-aminopropanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 129010827
N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-(4-chlorophenoxy)propanamide
CID 51258071

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-amino-2-oxoethyl)sulfanylmethyl]-1,3-thiazol-2-yl]-2-chloropropanamide?
The IUPAC name of N-[4-[(2-amino-2-oxoethyl)sulfanylmethyl]-1,3-thiazol-2-yl]-2-chloropropanamide (CID 16820645) is N-[4-[(2-amino-2-oxoethyl)sulfanylmethyl]-1,3-thiazol-2-yl]-2-chloropropanamide.
What is the SMILES notation for N-[4-[(2-amino-2-oxoethyl)sulfanylmethyl]-1,3-thiazol-2-yl]-2-chloropropanamide?
The canonical SMILES for N-[4-[(2-amino-2-oxoethyl)sulfanylmethyl]-1,3-thiazol-2-yl]-2-chloropropanamide is CC(Cl)C(=O)Nc1nc(CSCC(N)=O)cs1.
What is the InChIKey of N-[4-[(2-amino-2-oxoethyl)sulfanylmethyl]-1,3-thiazol-2-yl]-2-chloropropanamide?
The InChIKey is DIJMAHGTGCPBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O2S2/c1-5(10)8(15)13-9-12-6(3-17-9)2-16-4-7(11)14/h3,5H,2,4H2,1H3,(H2,11,14)(H,12,13,15).
What are the key properties of N-[4-[(2-amino-2-oxoethyl)sulfanylmethyl]-1,3-thiazol-2-yl]-2-chloropropanamide?
N-[4-[(2-amino-2-oxoethyl)sulfanylmethyl]-1,3-thiazol-2-yl]-2-chloropropanamide has a molecular weight of 293.80 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-amino-2-oxoethyl)sulfanylmethyl]-1,3-thiazol-2-yl]-2-chloropropanamide is sourced from PubChem (CID 16820645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).