[6-[(3-hydroxynaphthalen-2-yl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid

C19H13N3O4S — CID 22634210

IUPAC[6-[(3-hydroxynaphthalen-2-yl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid
SMILESO=C(O)Nc1nc2ccc(C(=O)Nc3cc4ccccc4cc3O)cc2s1
InChIInChI=1S/C19H13N3O4S/c23-15-8-11-4-2-1-3-10(11)7-14(15)20-17(24)12-5-6-13-16(9-12)27-18(21-13)22-19(25)26/h1-9,23H,(H,20,24)(H,21,22)(H,25,26)
InChIKeyAHANBVASQGFDHV-UHFFFAOYSA-N
MW379.40 g/mol
LogP4.50
Rot. Bonds3

About [6-[(3-hydroxynaphthalen-2-yl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid

[6-[(3-hydroxynaphthalen-2-yl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid (PubChem CID 22634210) has the molecular formula C19H13N3O4S and a molecular weight of 379.40 g/mol. Its IUPAC name is [6-[(3-hydroxynaphthalen-2-yl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid.

Molecular Properties

Compound Name[6-[(3-hydroxynaphthalen-2-yl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid
PubChem CID22634210
Molecular FormulaC19H13N3O4S
Molecular Weight379.40 g/mol
Exact Mass379.06
IUPAC Name[6-[(3-hydroxynaphthalen-2-yl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid
SMILESO=C(O)Nc1nc2ccc(C(=O)Nc3cc4ccccc4cc3O)cc2s1
InChIInChI=1S/C19H13N3O4S/c23-15-8-11-4-2-1-3-10(11)7-14(15)20-17(24)12-5-6-13-16(9-12)27-18(21-13)22-19(25)26/h1-9,23H,(H,20,24)(H,21,22)(H,25,26)
InChIKeyAHANBVASQGFDHV-UHFFFAOYSA-N
XLogP4.50
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [6-[(3-hydroxynaphthalen-2-yl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-[(3-hydroxynaphthalen-2-yl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid?
The IUPAC name of [6-[(3-hydroxynaphthalen-2-yl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid (CID 22634210) is [6-[(3-hydroxynaphthalen-2-yl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid.
What is the SMILES notation for [6-[(3-hydroxynaphthalen-2-yl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid?
The canonical SMILES for [6-[(3-hydroxynaphthalen-2-yl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid is O=C(O)Nc1nc2ccc(C(=O)Nc3cc4ccccc4cc3O)cc2s1.
What is the InChIKey of [6-[(3-hydroxynaphthalen-2-yl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid?
The InChIKey is AHANBVASQGFDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O4S/c23-15-8-11-4-2-1-3-10(11)7-14(15)20-17(24)12-5-6-13-16(9-12)27-18(21-13)22-19(25)26/h1-9,23H,(H,20,24)(H,21,22)(H,25,26).
What are the key properties of [6-[(3-hydroxynaphthalen-2-yl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid?
[6-[(3-hydroxynaphthalen-2-yl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid has a molecular weight of 379.40 g/mol, XLogP of 4.50, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3-hydroxynaphthalen-2-yl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid is sourced from PubChem (CID 22634210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).