2-[(1,3-benzothiazol-2-ylamino)-phenylmethyl]phenol

C20H16N2OS — CID 135029307

IUPAC2-[(1,3-benzothiazol-2-ylamino)-phenylmethyl]phenol
SMILESOc1ccccc1C(Nc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C20H16N2OS/c23-17-12-6-4-10-15(17)19(14-8-2-1-3-9-14)22-20-21-16-11-5-7-13-18(16)24-20/h1-13,19,23H,(H,21,22)
InChIKeyDVOFOWKEHUWPQX-UHFFFAOYSA-N
MW332.43 g/mol
LogP5.20
Rot. Bonds4

About 2-[(1,3-benzothiazol-2-ylamino)-phenylmethyl]phenol

2-[(1,3-benzothiazol-2-ylamino)-phenylmethyl]phenol (PubChem CID 135029307) has the molecular formula C20H16N2OS and a molecular weight of 332.43 g/mol. Its IUPAC name is 2-[(1,3-benzothiazol-2-ylamino)-phenylmethyl]phenol.

Molecular Properties

Compound Name2-[(1,3-benzothiazol-2-ylamino)-phenylmethyl]phenol
PubChem CID135029307
Molecular FormulaC20H16N2OS
Molecular Weight332.43 g/mol
Exact Mass332.10
IUPAC Name2-[(1,3-benzothiazol-2-ylamino)-phenylmethyl]phenol
SMILESOc1ccccc1C(Nc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C20H16N2OS/c23-17-12-6-4-10-15(17)19(14-8-2-1-3-9-14)22-20-21-16-11-5-7-13-18(16)24-20/h1-13,19,23H,(H,21,22)
InChIKeyDVOFOWKEHUWPQX-UHFFFAOYSA-N
XLogP5.20
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.43
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-phenylethyl]-1,3-benzothiazol-2-amine
CID 28533165
1-[(1,3-benzothiazol-2-ylamino)-(4-methylsulfanylphenyl)methyl]naphthalen-2-ol
CID 177256699
(1R)-1-(1,3-benzothiazol-2-ylamino)-2,2,2-trichloroethanol
CID 779271
7-[(R)-(1,3-benzothiazol-2-ylamino)-[4-(difluoromethoxy)phenyl]methyl]quinolin-8-ol
CID 2146781
disodium;N-(diphosphonatomethyl)-1,3-benzothiazol-2-amine
CID 19992041
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-pentan-3-ylpropanamide
CID 8849998
N-butan-2-yl-1,3-benzothiazol-2-amine
CID 591708
2-(1,3-benzothiazol-2-ylamino)-3-methylbutan-1-ol
CID 79246244
3-(1,3-benzothiazol-2-ylamino)-1-phenylbutan-2-ol
CID 133400238
(2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoic acid;hydrochloride
CID 86747677
N-(4-methylpentan-2-yl)-1,3-benzothiazol-2-amine
CID 43372307
methyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate
CID 6991162

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-benzothiazol-2-ylamino)-phenylmethyl]phenol?
The IUPAC name of 2-[(1,3-benzothiazol-2-ylamino)-phenylmethyl]phenol (CID 135029307) is 2-[(1,3-benzothiazol-2-ylamino)-phenylmethyl]phenol.
What is the SMILES notation for 2-[(1,3-benzothiazol-2-ylamino)-phenylmethyl]phenol?
The canonical SMILES for 2-[(1,3-benzothiazol-2-ylamino)-phenylmethyl]phenol is Oc1ccccc1C(Nc1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of 2-[(1,3-benzothiazol-2-ylamino)-phenylmethyl]phenol?
The InChIKey is DVOFOWKEHUWPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2OS/c23-17-12-6-4-10-15(17)19(14-8-2-1-3-9-14)22-20-21-16-11-5-7-13-18(16)24-20/h1-13,19,23H,(H,21,22).
What are the key properties of 2-[(1,3-benzothiazol-2-ylamino)-phenylmethyl]phenol?
2-[(1,3-benzothiazol-2-ylamino)-phenylmethyl]phenol has a molecular weight of 332.43 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-benzothiazol-2-ylamino)-phenylmethyl]phenol is sourced from PubChem (CID 135029307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).