tert-butyl N-[6-[(3-hydroxynaphthalen-2-yl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate

C23H21N3O4S — CID 57098767

IUPACtert-butyl N-[6-[(3-hydroxynaphthalen-2-yl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc2ccc(C(=O)Nc3cc4ccccc4cc3O)cc2s1
InChIInChI=1S/C23H21N3O4S/c1-23(2,3)30-22(29)26-21-25-16-9-8-15(12-19(16)31-21)20(28)24-17-10-13-6-4-5-7-14(13)11-18(17)27/h4-12,27H,1-3H3,(H,24,28)(H,25,26,29)
InChIKeyOMRQZLRRGHYBNN-UHFFFAOYSA-N
MW435.51 g/mol
LogP5.75
Rot. Bonds3

About tert-butyl N-[6-[(3-hydroxynaphthalen-2-yl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate

tert-butyl N-[6-[(3-hydroxynaphthalen-2-yl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate (PubChem CID 57098767) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is tert-butyl N-[6-[(3-hydroxynaphthalen-2-yl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[(3-hydroxynaphthalen-2-yl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate
PubChem CID57098767
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Nametert-butyl N-[6-[(3-hydroxynaphthalen-2-yl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc2ccc(C(=O)Nc3cc4ccccc4cc3O)cc2s1
InChIInChI=1S/C23H21N3O4S/c1-23(2,3)30-22(29)26-21-25-16-9-8-15(12-19(16)31-21)20(28)24-17-10-13-6-4-5-7-14(13)11-18(17)27/h4-12,27H,1-3H3,(H,24,28)(H,25,26,29)
InChIKeyOMRQZLRRGHYBNN-UHFFFAOYSA-N
XLogP5.75
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.51
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[(3-hydroxynaphthalen-2-yl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[6-[(3-hydroxynaphthalen-2-yl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate (CID 57098767) is tert-butyl N-[6-[(3-hydroxynaphthalen-2-yl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[(3-hydroxynaphthalen-2-yl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-[(3-hydroxynaphthalen-2-yl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1nc2ccc(C(=O)Nc3cc4ccccc4cc3O)cc2s1.
What is the InChIKey of tert-butyl N-[6-[(3-hydroxynaphthalen-2-yl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate?
The InChIKey is OMRQZLRRGHYBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-23(2,3)30-22(29)26-21-25-16-9-8-15(12-19(16)31-21)20(28)24-17-10-13-6-4-5-7-14(13)11-18(17)27/h4-12,27H,1-3H3,(H,24,28)(H,25,26,29).
What are the key properties of tert-butyl N-[6-[(3-hydroxynaphthalen-2-yl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate?
tert-butyl N-[6-[(3-hydroxynaphthalen-2-yl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate has a molecular weight of 435.51 g/mol, XLogP of 5.75, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[(3-hydroxynaphthalen-2-yl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate is sourced from PubChem (CID 57098767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).