[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate

C19H19N3O5S — CID 2083532

IUPAC[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
SMILESO=C(COC(=O)CCCc1nc2ccccc2s1)NC(=O)NCc1ccco1
InChIInChI=1S/C19H19N3O5S/c23-16(22-19(25)20-11-13-5-4-10-26-13)12-27-18(24)9-3-8-17-21-14-6-1-2-7-15(14)28-17/h1-2,4-7,10H,3,8-9,11-12H2,(H2,20,22,23,25)
InChIKeyMURVLCMJBCSRKS-UHFFFAOYSA-N
MW401.44 g/mol
LogP2.78
Rot. Bonds8

About [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate

[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate (PubChem CID 2083532) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
PubChem CID2083532
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
SMILESO=C(COC(=O)CCCc1nc2ccccc2s1)NC(=O)NCc1ccco1
InChIInChI=1S/C19H19N3O5S/c23-16(22-19(25)20-11-13-5-4-10-26-13)12-27-18(24)9-3-8-17-21-14-6-1-2-7-15(14)28-17/h1-2,4-7,10H,3,8-9,11-12H2,(H2,20,22,23,25)
InChIKeyMURVLCMJBCSRKS-UHFFFAOYSA-N
XLogP2.78
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
The IUPAC name of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate (CID 2083532) is [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate.
What is the SMILES notation for [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
The canonical SMILES for [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate is O=C(COC(=O)CCCc1nc2ccccc2s1)NC(=O)NCc1ccco1.
What is the InChIKey of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
The InChIKey is MURVLCMJBCSRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S/c23-16(22-19(25)20-11-13-5-4-10-26-13)12-27-18(24)9-3-8-17-21-14-6-1-2-7-15(14)28-17/h1-2,4-7,10H,3,8-9,11-12H2,(H2,20,22,23,25).
What are the key properties of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate has a molecular weight of 401.44 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate is sourced from PubChem (CID 2083532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).