[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate

C17H15N3O4S2 — CID 3445289

IUPAC[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESNC(=O)c1ccsc1NC(=O)COC(=O)CCc1nc2ccccc2s1
InChIInChI=1S/C17H15N3O4S2/c18-16(23)10-7-8-25-17(10)20-13(21)9-24-15(22)6-5-14-19-11-3-1-2-4-12(11)26-14/h1-4,7-8H,5-6,9H2,(H2,18,23)(H,20,21)
InChIKeyTWJNCYVYXFYEOF-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.57
Rot. Bonds7

About [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate

[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate (PubChem CID 3445289) has the molecular formula C17H15N3O4S2 and a molecular weight of 389.46 g/mol. Its IUPAC name is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate.

Molecular Properties

Compound Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
PubChem CID3445289
Molecular FormulaC17H15N3O4S2
Molecular Weight389.46 g/mol
Exact Mass389.05
IUPAC Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESNC(=O)c1ccsc1NC(=O)COC(=O)CCc1nc2ccccc2s1
InChIInChI=1S/C17H15N3O4S2/c18-16(23)10-7-8-25-17(10)20-13(21)9-24-15(22)6-5-14-19-11-3-1-2-4-12(11)26-14/h1-4,7-8H,5-6,9H2,(H2,18,23)(H,20,21)
InChIKeyTWJNCYVYXFYEOF-UHFFFAOYSA-N
XLogP2.57
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2360510
[2-(4-bromoanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2433197
[2-oxo-2-(2-phenoxyanilino)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2366981
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 23736679
[2-(butan-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 3549081
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 41464695
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2432476
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-phenoxybutanoate
CID 3905587
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
CID 3481111
[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2360405
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 23829287
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7605159

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate (CID 3445289) is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate.
What is the SMILES notation for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The canonical SMILES for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate is NC(=O)c1ccsc1NC(=O)COC(=O)CCc1nc2ccccc2s1.
What is the InChIKey of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The InChIKey is TWJNCYVYXFYEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S2/c18-16(23)10-7-8-25-17(10)20-13(21)9-24-15(22)6-5-14-19-11-3-1-2-4-12(11)26-14/h1-4,7-8H,5-6,9H2,(H2,18,23)(H,20,21).
What are the key properties of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate has a molecular weight of 389.46 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate is sourced from PubChem (CID 3445289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).