[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate

C18H17N3O4S2 — CID 2519984

IUPAC[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
SMILESCC(C)NC(=O)NC(=O)COC(=O)c1ccc(-c2nc3ccccc3s2)s1
InChIInChI=1S/C18H17N3O4S2/c1-10(2)19-18(24)21-15(22)9-25-17(23)14-8-7-13(26-14)16-20-11-5-3-4-6-12(11)27-16/h3-8,10H,9H2,1-2H3,(H2,19,21,22,24)
InChIKeyWTATWYCQNDLFAQ-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.42
Rot. Bonds5

About [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate (PubChem CID 2519984) has the molecular formula C18H17N3O4S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
PubChem CID2519984
Molecular FormulaC18H17N3O4S2
Molecular Weight403.49 g/mol
Exact Mass403.07
IUPAC Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
SMILESCC(C)NC(=O)NC(=O)COC(=O)c1ccc(-c2nc3ccccc3s2)s1
InChIInChI=1S/C18H17N3O4S2/c1-10(2)19-18(24)21-15(22)9-25-17(23)14-8-7-13(26-14)16-20-11-5-3-4-6-12(11)27-16/h3-8,10H,9H2,1-2H3,(H2,19,21,22,24)
InChIKeyWTATWYCQNDLFAQ-UHFFFAOYSA-N
XLogP3.42
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(carbamoylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 9271436
[2-(methylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2436417
[2-oxo-2-(propylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2435002
[2-(4-methylanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2441014
[2-(4-bromoanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 167928208
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2397736
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 23882044
pyridin-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 46558804
N-[(2S)-1-amino-3-methoxy-1-oxopropan-2-yl]-5-(1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 97061850
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 31048387
[1-(cyclopentylamino)-1-oxopropan-2-yl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 55316672
oxolan-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 42896613

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate (CID 2519984) is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate is CC(C)NC(=O)NC(=O)COC(=O)c1ccc(-c2nc3ccccc3s2)s1.
What is the InChIKey of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
The InChIKey is WTATWYCQNDLFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S2/c1-10(2)19-18(24)21-15(22)9-25-17(23)14-8-7-13(26-14)16-20-11-5-3-4-6-12(11)27-16/h3-8,10H,9H2,1-2H3,(H2,19,21,22,24).
What are the key properties of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate has a molecular weight of 403.49 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate is sourced from PubChem (CID 2519984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).