1-[2-(1,3-benzothiazol-2-yl)phenyl]-3-[(2R,4S)-2-methyloxan-4-yl]urea

C20H21N3O2S — CID 97332491

IUPAC1-[2-(1,3-benzothiazol-2-yl)phenyl]-3-[(2R,4S)-2-methyloxan-4-yl]urea
SMILESC[C@@H]1C[C@@H](NC(=O)Nc2ccccc2-c2nc3ccccc3s2)CCO1
InChIInChI=1S/C20H21N3O2S/c1-13-12-14(10-11-25-13)21-20(24)23-16-7-3-2-6-15(16)19-22-17-8-4-5-9-18(17)26-19/h2-9,13-14H,10-12H2,1H3,(H2,21,23,24)/t13-,14+/m1/s1
InChIKeyHQZVANUHPBBJQV-KGLIPLIRSA-N
MW367.47 g/mol
LogP4.65
Rot. Bonds3

About 1-[2-(1,3-benzothiazol-2-yl)phenyl]-3-[(2R,4S)-2-methyloxan-4-yl]urea

1-[2-(1,3-benzothiazol-2-yl)phenyl]-3-[(2R,4S)-2-methyloxan-4-yl]urea (PubChem CID 97332491) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 1-[2-(1,3-benzothiazol-2-yl)phenyl]-3-[(2R,4S)-2-methyloxan-4-yl]urea.

Molecular Properties

Compound Name1-[2-(1,3-benzothiazol-2-yl)phenyl]-3-[(2R,4S)-2-methyloxan-4-yl]urea
PubChem CID97332491
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name1-[2-(1,3-benzothiazol-2-yl)phenyl]-3-[(2R,4S)-2-methyloxan-4-yl]urea
SMILESC[C@@H]1C[C@@H](NC(=O)Nc2ccccc2-c2nc3ccccc3s2)CCO1
InChIInChI=1S/C20H21N3O2S/c1-13-12-14(10-11-25-13)21-20(24)23-16-7-3-2-6-15(16)19-22-17-8-4-5-9-18(17)26-19/h2-9,13-14H,10-12H2,1H3,(H2,21,23,24)/t13-,14+/m1/s1
InChIKeyHQZVANUHPBBJQV-KGLIPLIRSA-N
XLogP4.65
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzothiazol-2-yl)phenyl]-3-[(2R,4S)-2-methyloxan-4-yl]urea?
The IUPAC name of 1-[2-(1,3-benzothiazol-2-yl)phenyl]-3-[(2R,4S)-2-methyloxan-4-yl]urea (CID 97332491) is 1-[2-(1,3-benzothiazol-2-yl)phenyl]-3-[(2R,4S)-2-methyloxan-4-yl]urea.
What is the SMILES notation for 1-[2-(1,3-benzothiazol-2-yl)phenyl]-3-[(2R,4S)-2-methyloxan-4-yl]urea?
The canonical SMILES for 1-[2-(1,3-benzothiazol-2-yl)phenyl]-3-[(2R,4S)-2-methyloxan-4-yl]urea is C[C@@H]1C[C@@H](NC(=O)Nc2ccccc2-c2nc3ccccc3s2)CCO1.
What is the InChIKey of 1-[2-(1,3-benzothiazol-2-yl)phenyl]-3-[(2R,4S)-2-methyloxan-4-yl]urea?
The InChIKey is HQZVANUHPBBJQV-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-13-12-14(10-11-25-13)21-20(24)23-16-7-3-2-6-15(16)19-22-17-8-4-5-9-18(17)26-19/h2-9,13-14H,10-12H2,1H3,(H2,21,23,24)/t13-,14+/m1/s1.
What are the key properties of 1-[2-(1,3-benzothiazol-2-yl)phenyl]-3-[(2R,4S)-2-methyloxan-4-yl]urea?
1-[2-(1,3-benzothiazol-2-yl)phenyl]-3-[(2R,4S)-2-methyloxan-4-yl]urea has a molecular weight of 367.47 g/mol, XLogP of 4.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzothiazol-2-yl)phenyl]-3-[(2R,4S)-2-methyloxan-4-yl]urea is sourced from PubChem (CID 97332491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).