1-[(2-hydroxyphenyl)methyl]-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-1-[[(2R)-oxolan-2-yl]methyl]urea

C21H23N3O3S2 — CID 95574899

IUPAC1-[(2-hydroxyphenyl)methyl]-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-1-[[(2R)-oxolan-2-yl]methyl]urea
SMILESCSc1nc2ccc(NC(=O)N(Cc3ccccc3O)C[C@H]3CCCO3)cc2s1
InChIInChI=1S/C21H23N3O3S2/c1-28-21-23-17-9-8-15(11-19(17)29-21)22-20(26)24(13-16-6-4-10-27-16)12-14-5-2-3-7-18(14)25/h2-3,5,7-9,11,16,25H,4,6,10,12-13H2,1H3,(H,22,26)/t16-/m1/s1
InChIKeyPSXZOCNERGXSQL-MRXNPFEDSA-N
MW429.57 g/mol
LogP4.94
Rot. Bonds6

About 1-[(2-hydroxyphenyl)methyl]-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-1-[[(2R)-oxolan-2-yl]methyl]urea

1-[(2-hydroxyphenyl)methyl]-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-1-[[(2R)-oxolan-2-yl]methyl]urea (PubChem CID 95574899) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 1-[(2-hydroxyphenyl)methyl]-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-1-[[(2R)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[(2-hydroxyphenyl)methyl]-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-1-[[(2R)-oxolan-2-yl]methyl]urea
PubChem CID95574899
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC Name1-[(2-hydroxyphenyl)methyl]-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-1-[[(2R)-oxolan-2-yl]methyl]urea
SMILESCSc1nc2ccc(NC(=O)N(Cc3ccccc3O)C[C@H]3CCCO3)cc2s1
InChIInChI=1S/C21H23N3O3S2/c1-28-21-23-17-9-8-15(11-19(17)29-21)22-20(26)24(13-16-6-4-10-27-16)12-14-5-2-3-7-18(14)25/h2-3,5,7-9,11,16,25H,4,6,10,12-13H2,1H3,(H,22,26)/t16-/m1/s1
InChIKeyPSXZOCNERGXSQL-MRXNPFEDSA-N
XLogP4.94
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[(2-hydroxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]carbamoyl]amino]phenyl]pyridine-4-carboxamide
CID 52512224
1-[(2-hydroxyphenyl)methyl]-3-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 95303946
3-(3-chloro-4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8767247
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 959118
N-[(2-hydroxyphenyl)methyl]-3,5-dimethyl-N-(oxolan-2-ylmethyl)benzamide
CID 60520041
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-phenylacetamide
CID 959132
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)cyclohexanecarboxamide
CID 672510
N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1253902
3-(6-ethyl-1,3-benzothiazol-2-yl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)urea
CID 60577678
N-[(2-hydroxyphenyl)methyl]-2,3-dimethyl-N-(oxolan-2-ylmethyl)benzamide
CID 60520023
3-(3-acetylphenyl)-1-[(4-methoxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 125164540
N-[(2-hydroxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-2-phenoxyacetamide
CID 60520005

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxyphenyl)methyl]-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-1-[[(2R)-oxolan-2-yl]methyl]urea?
The IUPAC name of 1-[(2-hydroxyphenyl)methyl]-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-1-[[(2R)-oxolan-2-yl]methyl]urea (CID 95574899) is 1-[(2-hydroxyphenyl)methyl]-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-1-[[(2R)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-[(2-hydroxyphenyl)methyl]-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-1-[[(2R)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 1-[(2-hydroxyphenyl)methyl]-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-1-[[(2R)-oxolan-2-yl]methyl]urea is CSc1nc2ccc(NC(=O)N(Cc3ccccc3O)C[C@H]3CCCO3)cc2s1.
What is the InChIKey of 1-[(2-hydroxyphenyl)methyl]-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-1-[[(2R)-oxolan-2-yl]methyl]urea?
The InChIKey is PSXZOCNERGXSQL-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-28-21-23-17-9-8-15(11-19(17)29-21)22-20(26)24(13-16-6-4-10-27-16)12-14-5-2-3-7-18(14)25/h2-3,5,7-9,11,16,25H,4,6,10,12-13H2,1H3,(H,22,26)/t16-/m1/s1.
What are the key properties of 1-[(2-hydroxyphenyl)methyl]-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-1-[[(2R)-oxolan-2-yl]methyl]urea?
1-[(2-hydroxyphenyl)methyl]-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-1-[[(2R)-oxolan-2-yl]methyl]urea has a molecular weight of 429.57 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxyphenyl)methyl]-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-1-[[(2R)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 95574899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).