1-(1,3-benzothiazol-2-yl)-3-[(2S)-1-diphenylphosphanyl-3-phenylpropan-2-yl]urea

C29H26N3OPS — CID 138970988

IUPAC1-(1,3-benzothiazol-2-yl)-3-[(2S)-1-diphenylphosphanyl-3-phenylpropan-2-yl]urea
SMILESO=C(Nc1nc2ccccc2s1)N[C@@H](Cc1ccccc1)CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H26N3OPS/c33-28(32-29-31-26-18-10-11-19-27(26)35-29)30-23(20-22-12-4-1-5-13-22)21-34(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-19,23H,20-21H2,(H2,30,31,32,33)/t23-/m0/s1
InChIKeyYBUPMZBDMUUBQN-QHCPKHFHSA-N
MW495.59 g/mol
LogP6.16
Rot. Bonds8

About 1-(1,3-benzothiazol-2-yl)-3-[(2S)-1-diphenylphosphanyl-3-phenylpropan-2-yl]urea

1-(1,3-benzothiazol-2-yl)-3-[(2S)-1-diphenylphosphanyl-3-phenylpropan-2-yl]urea (PubChem CID 138970988) has the molecular formula C29H26N3OPS and a molecular weight of 495.59 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-[(2S)-1-diphenylphosphanyl-3-phenylpropan-2-yl]urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-[(2S)-1-diphenylphosphanyl-3-phenylpropan-2-yl]urea
PubChem CID138970988
Molecular FormulaC29H26N3OPS
Molecular Weight495.59 g/mol
Exact Mass495.15
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-[(2S)-1-diphenylphosphanyl-3-phenylpropan-2-yl]urea
SMILESO=C(Nc1nc2ccccc2s1)N[C@@H](Cc1ccccc1)CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H26N3OPS/c33-28(32-29-31-26-18-10-11-19-27(26)35-29)30-23(20-22-12-4-1-5-13-22)21-34(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-19,23H,20-21H2,(H2,30,31,32,33)/t23-/m0/s1
InChIKeyYBUPMZBDMUUBQN-QHCPKHFHSA-N
XLogP6.16
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.59
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylpropanamide
CID 57299473
5-(1,3-benzothiazol-2-ylcarbamoylamino)hexanoic acid
CID 82847204
(2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoic acid;hydrochloride
CID 86747677
N-(1-chloro-3-phenylpropan-2-yl)-1,3-benzothiazol-2-amine
CID 65029170
1-(1,3-benzothiazol-2-yl)-3-(trideuteriomethyl)urea
CID 163322182
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
2-(1,3-benzothiazol-2-ylcarbamoylamino)benzoic acid
CID 165368088
5-(1,3-benzothiazol-2-ylamino)-3-methyl-5-oxopentanoic acid
CID 55156366
1-(1,3-benzothiazol-2-yl)-3-methylurea;molecular hydrogen
CID 143832534
1-(1,3-benzothiazol-2-yl)-3-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 97158664
1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 97158663
disodium;1-(1,3-benzothiazol-2-yl)-3-phosphonatourea
CID 44653892

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[(2S)-1-diphenylphosphanyl-3-phenylpropan-2-yl]urea?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[(2S)-1-diphenylphosphanyl-3-phenylpropan-2-yl]urea (CID 138970988) is 1-(1,3-benzothiazol-2-yl)-3-[(2S)-1-diphenylphosphanyl-3-phenylpropan-2-yl]urea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-[(2S)-1-diphenylphosphanyl-3-phenylpropan-2-yl]urea?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-[(2S)-1-diphenylphosphanyl-3-phenylpropan-2-yl]urea is O=C(Nc1nc2ccccc2s1)N[C@@H](Cc1ccccc1)CP(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-[(2S)-1-diphenylphosphanyl-3-phenylpropan-2-yl]urea?
The InChIKey is YBUPMZBDMUUBQN-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H26N3OPS/c33-28(32-29-31-26-18-10-11-19-27(26)35-29)30-23(20-22-12-4-1-5-13-22)21-34(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-19,23H,20-21H2,(H2,30,31,32,33)/t23-/m0/s1.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-[(2S)-1-diphenylphosphanyl-3-phenylpropan-2-yl]urea?
1-(1,3-benzothiazol-2-yl)-3-[(2S)-1-diphenylphosphanyl-3-phenylpropan-2-yl]urea has a molecular weight of 495.59 g/mol, XLogP of 6.16, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-[(2S)-1-diphenylphosphanyl-3-phenylpropan-2-yl]urea is sourced from PubChem (CID 138970988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).