2-[(2-chloro-3-methoxypropanoyl)amino]-3-(4-chlorophenyl)-3-oxo-N-(1,3-thiazol-2-yl)propanamide

C16H15Cl2N3O4S — CID 88631399

IUPAC2-[(2-chloro-3-methoxypropanoyl)amino]-3-(4-chlorophenyl)-3-oxo-N-(1,3-thiazol-2-yl)propanamide
SMILESCOCC(Cl)C(=O)NC(C(=O)Nc1nccs1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H15Cl2N3O4S/c1-25-8-11(18)14(23)20-12(15(24)21-16-19-6-7-26-16)13(22)9-2-4-10(17)5-3-9/h2-7,11-12H,8H2,1H3,(H,20,23)(H,19,21,24)
InChIKeyRQHTYUBIHYEVPB-UHFFFAOYSA-N
MW416.29 g/mol
LogP2.36
Rot. Bonds8

About 2-[(2-chloro-3-methoxypropanoyl)amino]-3-(4-chlorophenyl)-3-oxo-N-(1,3-thiazol-2-yl)propanamide

2-[(2-chloro-3-methoxypropanoyl)amino]-3-(4-chlorophenyl)-3-oxo-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 88631399) has the molecular formula C16H15Cl2N3O4S and a molecular weight of 416.29 g/mol. Its IUPAC name is 2-[(2-chloro-3-methoxypropanoyl)amino]-3-(4-chlorophenyl)-3-oxo-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-[(2-chloro-3-methoxypropanoyl)amino]-3-(4-chlorophenyl)-3-oxo-N-(1,3-thiazol-2-yl)propanamide
PubChem CID88631399
Molecular FormulaC16H15Cl2N3O4S
Molecular Weight416.29 g/mol
Exact Mass415.02
IUPAC Name2-[(2-chloro-3-methoxypropanoyl)amino]-3-(4-chlorophenyl)-3-oxo-N-(1,3-thiazol-2-yl)propanamide
SMILESCOCC(Cl)C(=O)NC(C(=O)Nc1nccs1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H15Cl2N3O4S/c1-25-8-11(18)14(23)20-12(15(24)21-16-19-6-7-26-16)13(22)9-2-4-10(17)5-3-9/h2-7,11-12H,8H2,1H3,(H,20,23)(H,19,21,24)
InChIKeyRQHTYUBIHYEVPB-UHFFFAOYSA-N
XLogP2.36
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.29
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloropropanoylamino)-3-oxo-3-phenyl-N-(1,3-thiazol-2-yl)propanamide
CID 88648161
2-chloro-N-[1,3-dioxo-1-(1,3-thiazol-2-ylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]pentanamide
CID 88648034
(2S)-2-(4-chlorophenyl)-N-(1,3-thiazol-2-yl)propanamide
CID 46226333
2-[(2,2-dichloroacetyl)amino]-3-oxo-N-(1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]propanamide
CID 88696270
4-(4-chlorophenyl)-4-oxo-N-(1,3-thiazol-2-yl)butanamide
CID 23934454
1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(1,3-thiazol-2-yl)urea
CID 51932156
2-(4-chlorophenyl)-2-(4-methylphenoxy)-N-(1,3-thiazol-2-yl)acetamide
CID 10309071
1-[2-(4-chlorophenoxy)ethyl]-3-(1,3-thiazol-2-yl)urea
CID 47149786
2-[(4-chlorophenyl)sulfonylamino]-3-hydroxy-N-(1,3-thiazol-2-yl)propanamide
CID 3265126
(2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 7339322
1-(2-hydroxy-3-methoxypropyl)-1-methyl-3-(1,3-thiazol-2-yl)urea
CID 86827257
(2R)-3-(4-chlorophenyl)-2-cyano-N-[(2S)-1-methoxypropan-2-yl]-3-oxopropanamide
CID 98449789

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3-methoxypropanoyl)amino]-3-(4-chlorophenyl)-3-oxo-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of 2-[(2-chloro-3-methoxypropanoyl)amino]-3-(4-chlorophenyl)-3-oxo-N-(1,3-thiazol-2-yl)propanamide (CID 88631399) is 2-[(2-chloro-3-methoxypropanoyl)amino]-3-(4-chlorophenyl)-3-oxo-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 2-[(2-chloro-3-methoxypropanoyl)amino]-3-(4-chlorophenyl)-3-oxo-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 2-[(2-chloro-3-methoxypropanoyl)amino]-3-(4-chlorophenyl)-3-oxo-N-(1,3-thiazol-2-yl)propanamide is COCC(Cl)C(=O)NC(C(=O)Nc1nccs1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(2-chloro-3-methoxypropanoyl)amino]-3-(4-chlorophenyl)-3-oxo-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is RQHTYUBIHYEVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N3O4S/c1-25-8-11(18)14(23)20-12(15(24)21-16-19-6-7-26-16)13(22)9-2-4-10(17)5-3-9/h2-7,11-12H,8H2,1H3,(H,20,23)(H,19,21,24).
What are the key properties of 2-[(2-chloro-3-methoxypropanoyl)amino]-3-(4-chlorophenyl)-3-oxo-N-(1,3-thiazol-2-yl)propanamide?
2-[(2-chloro-3-methoxypropanoyl)amino]-3-(4-chlorophenyl)-3-oxo-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 416.29 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3-methoxypropanoyl)amino]-3-(4-chlorophenyl)-3-oxo-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 88631399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).