ethyl 2-[3-[(3-hydroxy-5-methoxycarbonylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate

C19H21N3O7S — CID 168974581

IUPACethyl 2-[3-[(3-hydroxy-5-methoxycarbonylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCNC(=O)c2cc(O)cc(C(=O)OC)c2)nc1C
InChIInChI=1S/C19H21N3O7S/c1-4-29-18(27)15-10(2)21-19(30-15)22-14(24)5-6-20-16(25)11-7-12(17(26)28-3)9-13(23)8-11/h7-9,23H,4-6H2,1-3H3,(H,20,25)(H,21,22,24)
InChIKeyFBHLAXHLDRBIBQ-UHFFFAOYSA-N
MW435.46 g/mol
LogP1.88
Rot. Bonds8

About ethyl 2-[3-[(3-hydroxy-5-methoxycarbonylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[3-[(3-hydroxy-5-methoxycarbonylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 168974581) has the molecular formula C19H21N3O7S and a molecular weight of 435.46 g/mol. Its IUPAC name is ethyl 2-[3-[(3-hydroxy-5-methoxycarbonylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[(3-hydroxy-5-methoxycarbonylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID168974581
Molecular FormulaC19H21N3O7S
Molecular Weight435.46 g/mol
Exact Mass435.11
IUPAC Nameethyl 2-[3-[(3-hydroxy-5-methoxycarbonylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCNC(=O)c2cc(O)cc(C(=O)OC)c2)nc1C
InChIInChI=1S/C19H21N3O7S/c1-4-29-18(27)15-10(2)21-19(30-15)22-14(24)5-6-20-16(25)11-7-12(17(26)28-3)9-13(23)8-11/h7-9,23H,4-6H2,1-3H3,(H,20,25)(H,21,22,24)
InChIKeyFBHLAXHLDRBIBQ-UHFFFAOYSA-N
XLogP1.88
TPSA143.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

propyl 2-[3-[(3-tert-butyl-5-methoxycarbonylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 168974460
ethyl 2-[3-[(3-methoxybenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 17226273
ethyl 2-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55343953
ethyl 2-(3-benzamidopropanoylamino)-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566727
ethyl 2-(heptanoylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 4072445
ethyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 2072961
ethyl 2-(ethoxycarbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 897799
methyl 4-methyl-2-(pentanoylamino)-1,3-thiazole-5-carboxylate
CID 5058750
N-methylpropan-1-amine;propyl 4-methyl-2-[3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]propanoylamino]-1,3-thiazole-5-carboxylate
CID 168974367
ethyl 2-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 17192519
methyl 2-(4-methoxybutanoylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 55756724
ethyl 4-methyl-2-[[4-(pentanoylamino)benzoyl]amino]-1,3-thiazole-5-carboxylate
CID 17256973

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(3-hydroxy-5-methoxycarbonylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[3-[(3-hydroxy-5-methoxycarbonylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 168974581) is ethyl 2-[3-[(3-hydroxy-5-methoxycarbonylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[3-[(3-hydroxy-5-methoxycarbonylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[3-[(3-hydroxy-5-methoxycarbonylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CCNC(=O)c2cc(O)cc(C(=O)OC)c2)nc1C.
What is the InChIKey of ethyl 2-[3-[(3-hydroxy-5-methoxycarbonylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is FBHLAXHLDRBIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O7S/c1-4-29-18(27)15-10(2)21-19(30-15)22-14(24)5-6-20-16(25)11-7-12(17(26)28-3)9-13(23)8-11/h7-9,23H,4-6H2,1-3H3,(H,20,25)(H,21,22,24).
What are the key properties of ethyl 2-[3-[(3-hydroxy-5-methoxycarbonylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[3-[(3-hydroxy-5-methoxycarbonylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 435.46 g/mol, XLogP of 1.88, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(3-hydroxy-5-methoxycarbonylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 168974581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).