phenyl 2-[(3-methoxy-3-oxopropyl)amino]-1,3-thiazole-5-carboxylate

C14H14N2O4S — CID 153362299

IUPACphenyl 2-[(3-methoxy-3-oxopropyl)amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)CCNc1ncc(C(=O)Oc2ccccc2)s1
InChIInChI=1S/C14H14N2O4S/c1-19-12(17)7-8-15-14-16-9-11(21-14)13(18)20-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,15,16)
InChIKeyNNVXZGFRSZWOGZ-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.34
Rot. Bonds6

About phenyl 2-[(3-methoxy-3-oxopropyl)amino]-1,3-thiazole-5-carboxylate

phenyl 2-[(3-methoxy-3-oxopropyl)amino]-1,3-thiazole-5-carboxylate (PubChem CID 153362299) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is phenyl 2-[(3-methoxy-3-oxopropyl)amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namephenyl 2-[(3-methoxy-3-oxopropyl)amino]-1,3-thiazole-5-carboxylate
PubChem CID153362299
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Namephenyl 2-[(3-methoxy-3-oxopropyl)amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)CCNc1ncc(C(=O)Oc2ccccc2)s1
InChIInChI=1S/C14H14N2O4S/c1-19-12(17)7-8-15-14-16-9-11(21-14)13(18)20-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,15,16)
InChIKeyNNVXZGFRSZWOGZ-UHFFFAOYSA-N
XLogP2.34
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-(N-methylanilino)propylamino]-1,3-thiazole-5-carboxylate
CID 80569027
tert-butyl 2-(3-methoxybut-3-enylamino)-1,3-thiazole-5-carboxylate
CID 170222019
methyl 3-(1,3-thiazol-2-ylamino)propanoate
CID 60658875
methyl 2-[2-(1,3-thiazol-2-yl)ethylamino]-1,3-thiazole-5-carboxylate
CID 80571434
methyl 2-(octylamino)-1,3-thiazole-5-carboxylate
CID 113336783
methyl 2-[4-(dimethylamino)butylamino]-1,3-thiazole-5-carboxylate
CID 80571028
2-(3-phenylpropylamino)-1,3-thiazole-5-carboxylic acid
CID 80572360
methyl 2-[2-(2-amino-2-oxoethoxy)ethylamino]-1,3-thiazole-5-carboxylate
CID 106241505
2-(2-phenylethylamino)-1,3-thiazole-5-carbohydrazide
CID 156507445
phenyl 3-acetamidopropanoate
CID 13317977
phenyl 4-(methylamino)butanoate
CID 54754121
phenyl butanoate
CID 20354

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[(3-methoxy-3-oxopropyl)amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of phenyl 2-[(3-methoxy-3-oxopropyl)amino]-1,3-thiazole-5-carboxylate (CID 153362299) is phenyl 2-[(3-methoxy-3-oxopropyl)amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for phenyl 2-[(3-methoxy-3-oxopropyl)amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for phenyl 2-[(3-methoxy-3-oxopropyl)amino]-1,3-thiazole-5-carboxylate is COC(=O)CCNc1ncc(C(=O)Oc2ccccc2)s1.
What is the InChIKey of phenyl 2-[(3-methoxy-3-oxopropyl)amino]-1,3-thiazole-5-carboxylate?
The InChIKey is NNVXZGFRSZWOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-19-12(17)7-8-15-14-16-9-11(21-14)13(18)20-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,15,16).
What are the key properties of phenyl 2-[(3-methoxy-3-oxopropyl)amino]-1,3-thiazole-5-carboxylate?
phenyl 2-[(3-methoxy-3-oxopropyl)amino]-1,3-thiazole-5-carboxylate has a molecular weight of 306.34 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[(3-methoxy-3-oxopropyl)amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 153362299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).