[1-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate

C18H18N4O5S — CID 23943969

IUPAC[1-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)Cc1csc(NC(=O)C(C)OC(=O)c2ccc3nc[nH]c3c2)n1
InChIInChI=1S/C18H18N4O5S/c1-3-26-15(23)7-12-8-28-18(21-12)22-16(24)10(2)27-17(25)11-4-5-13-14(6-11)20-9-19-13/h4-6,8-10H,3,7H2,1-2H3,(H,19,20)(H,21,22,24)
InChIKeyGNIBOEWQNFPATN-UHFFFAOYSA-N
MW402.43 g/mol
LogP2.31
Rot. Bonds7

About [1-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate

[1-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate (PubChem CID 23943969) has the molecular formula C18H18N4O5S and a molecular weight of 402.43 g/mol. Its IUPAC name is [1-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name[1-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate
PubChem CID23943969
Molecular FormulaC18H18N4O5S
Molecular Weight402.43 g/mol
Exact Mass402.10
IUPAC Name[1-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)Cc1csc(NC(=O)C(C)OC(=O)c2ccc3nc[nH]c3c2)n1
InChIInChI=1S/C18H18N4O5S/c1-3-26-15(23)7-12-8-28-18(21-12)22-16(24)10(2)27-17(25)11-4-5-13-14(6-11)20-9-19-13/h4-6,8-10H,3,7H2,1-2H3,(H,19,20)(H,21,22,24)
InChIKeyGNIBOEWQNFPATN-UHFFFAOYSA-N
XLogP2.31
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[1-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1,3-benzoxazole-5-carboxylate
CID 23803071
[1-(3,5-dimethylanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate
CID 23943852
ethyl 2-[2-(2-phenoxypropanoylamino)-1,3-thiazol-4-yl]acetate
CID 3145095
ethyl 2-[2-[[(2S)-2-aminopropanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 129010827
ethyl 2-[2-(2-aminopropanoylamino)-1,3-thiazol-4-yl]acetate;hydrochloride
CID 119262725
ethyl 2-(2-acetamido-1,3-thiazol-4-yl)acetate
CID 3477732
[1-(3,4-dichloroanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate
CID 23943851
[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 3H-benzimidazole-5-carboxylate
CID 23860103
ethyl 2-[2-[2-(2,3-dichlorophenoxy)propanoylamino]-1,3-thiazol-4-yl]acetate
CID 55686119
[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate
CID 23802912
ethyl 2-[2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 26246877
[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23860258

Frequently Asked Questions

What is the IUPAC name of [1-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate?
The IUPAC name of [1-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate (CID 23943969) is [1-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate.
What is the SMILES notation for [1-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate?
The canonical SMILES for [1-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate is CCOC(=O)Cc1csc(NC(=O)C(C)OC(=O)c2ccc3nc[nH]c3c2)n1.
What is the InChIKey of [1-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate?
The InChIKey is GNIBOEWQNFPATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5S/c1-3-26-15(23)7-12-8-28-18(21-12)22-16(24)10(2)27-17(25)11-4-5-13-14(6-11)20-9-19-13/h4-6,8-10H,3,7H2,1-2H3,(H,19,20)(H,21,22,24).
What are the key properties of [1-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate?
[1-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate has a molecular weight of 402.43 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 23943969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).