tert-butyl N-[1-(1,3-benzothiazol-2-ylamino)-3-(furan-2-yl)-1-oxopropan-2-yl]carbamate

C19H21N3O4S — CID 11552803

IUPACtert-butyl N-[1-(1,3-benzothiazol-2-ylamino)-3-(furan-2-yl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccco1)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C19H21N3O4S/c1-19(2,3)26-18(24)21-14(11-12-7-6-10-25-12)16(23)22-17-20-13-8-4-5-9-15(13)27-17/h4-10,14H,11H2,1-3H3,(H,21,24)(H,20,22,23)
InChIKeyOIILZLKKEJFNSD-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.96
Rot. Bonds5

About tert-butyl N-[1-(1,3-benzothiazol-2-ylamino)-3-(furan-2-yl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-(1,3-benzothiazol-2-ylamino)-3-(furan-2-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 11552803) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is tert-butyl N-[1-(1,3-benzothiazol-2-ylamino)-3-(furan-2-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(1,3-benzothiazol-2-ylamino)-3-(furan-2-yl)-1-oxopropan-2-yl]carbamate
PubChem CID11552803
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Nametert-butyl N-[1-(1,3-benzothiazol-2-ylamino)-3-(furan-2-yl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccco1)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C19H21N3O4S/c1-19(2,3)26-18(24)21-14(11-12-7-6-10-25-12)16(23)22-17-20-13-8-4-5-9-15(13)27-17/h4-10,14H,11H2,1-3H3,(H,21,24)(H,20,22,23)
InChIKeyOIILZLKKEJFNSD-UHFFFAOYSA-N
XLogP3.96
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(1,3-benzothiazol-2-ylamino)-3-(furan-2-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(1,3-benzothiazol-2-ylamino)-3-(furan-2-yl)-1-oxopropan-2-yl]carbamate (CID 11552803) is tert-butyl N-[1-(1,3-benzothiazol-2-ylamino)-3-(furan-2-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(1,3-benzothiazol-2-ylamino)-3-(furan-2-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(1,3-benzothiazol-2-ylamino)-3-(furan-2-yl)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccco1)C(=O)Nc1nc2ccccc2s1.
What is the InChIKey of tert-butyl N-[1-(1,3-benzothiazol-2-ylamino)-3-(furan-2-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is OIILZLKKEJFNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-19(2,3)26-18(24)21-14(11-12-7-6-10-25-12)16(23)22-17-20-13-8-4-5-9-15(13)27-17/h4-10,14H,11H2,1-3H3,(H,21,24)(H,20,22,23).
What are the key properties of tert-butyl N-[1-(1,3-benzothiazol-2-ylamino)-3-(furan-2-yl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-(1,3-benzothiazol-2-ylamino)-3-(furan-2-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 387.46 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(1,3-benzothiazol-2-ylamino)-3-(furan-2-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 11552803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).