N-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-phenylmethoxybenzamide

C28H20ClN3O4S — CID 137066900

IUPACN-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-phenylmethoxybenzamide
SMILESO=C(NC(=S)Nc1ccc(-c2nc3cc(Cl)ccc3o2)c(O)c1)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C28H20ClN3O4S/c29-19-9-12-25-23(14-19)31-27(36-25)22-11-10-20(15-24(22)33)30-28(37)32-26(34)18-7-4-8-21(13-18)35-16-17-5-2-1-3-6-17/h1-15,33H,16H2,(H2,30,32,34,37)
InChIKeyOHCUKRVDDIODFQ-UHFFFAOYSA-N
MW530.01 g/mol
LogP6.56
Rot. Bonds6

About N-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-phenylmethoxybenzamide

N-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-phenylmethoxybenzamide (PubChem CID 137066900) has the molecular formula C28H20ClN3O4S and a molecular weight of 530.01 g/mol. Its IUPAC name is N-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-phenylmethoxybenzamide
PubChem CID137066900
Molecular FormulaC28H20ClN3O4S
Molecular Weight530.01 g/mol
Exact Mass529.09
IUPAC NameN-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-phenylmethoxybenzamide
SMILESO=C(NC(=S)Nc1ccc(-c2nc3cc(Cl)ccc3o2)c(O)c1)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C28H20ClN3O4S/c29-19-9-12-25-23(14-19)31-27(36-25)22-11-10-20(15-24(22)33)30-28(37)32-26(34)18-7-4-8-21(13-18)35-16-17-5-2-1-3-6-17/h1-15,33H,16H2,(H2,30,32,34,37)
InChIKeyOHCUKRVDDIODFQ-UHFFFAOYSA-N
XLogP6.56
TPSA96.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.01
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17314513
N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17314516
N-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17113648
N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17113649
N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17113600
N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 2283360
N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 17314447
N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17314560
2,5-dichloro-N-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]benzamide
CID 135775787
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 1258743
N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 137118515
3-ethoxy-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]benzamide
CID 135718104

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-phenylmethoxybenzamide?
The IUPAC name of N-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-phenylmethoxybenzamide (CID 137066900) is N-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-phenylmethoxybenzamide.
What is the SMILES notation for N-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-phenylmethoxybenzamide?
The canonical SMILES for N-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-phenylmethoxybenzamide is O=C(NC(=S)Nc1ccc(-c2nc3cc(Cl)ccc3o2)c(O)c1)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of N-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-phenylmethoxybenzamide?
The InChIKey is OHCUKRVDDIODFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClN3O4S/c29-19-9-12-25-23(14-19)31-27(36-25)22-11-10-20(15-24(22)33)30-28(37)32-26(34)18-7-4-8-21(13-18)35-16-17-5-2-1-3-6-17/h1-15,33H,16H2,(H2,30,32,34,37).
What are the key properties of N-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-phenylmethoxybenzamide?
N-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-phenylmethoxybenzamide has a molecular weight of 530.01 g/mol, XLogP of 6.56, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-phenylmethoxybenzamide is sourced from PubChem (CID 137066900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).