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

C29H22ClN3O3S — CID 17314447

IUPACN-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-phenylmethoxybenzamide
SMILESCc1c(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)cccc1-c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C29H22ClN3O3S/c1-18-23(28-31-25-16-21(30)12-15-26(25)36-28)8-5-9-24(18)32-29(37)33-27(34)20-10-13-22(14-11-20)35-17-19-6-3-2-4-7-19/h2-16H,17H2,1H3,(H2,32,33,34,37)
InChIKeySKBAENMANCKZNN-UHFFFAOYSA-N
MW528.03 g/mol
LogP7.16
Rot. Bonds6

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

N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-phenylmethoxybenzamide (PubChem CID 17314447) has the molecular formula C29H22ClN3O3S and a molecular weight of 528.03 g/mol. Its IUPAC name is N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-phenylmethoxybenzamide
PubChem CID17314447
Molecular FormulaC29H22ClN3O3S
Molecular Weight528.03 g/mol
Exact Mass527.11
IUPAC NameN-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-phenylmethoxybenzamide
SMILESCc1c(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)cccc1-c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C29H22ClN3O3S/c1-18-23(28-31-25-16-21(30)12-15-26(25)36-28)8-5-9-24(18)32-29(37)33-27(34)20-10-13-22(14-11-20)35-17-19-6-3-2-4-7-19/h2-16H,17H2,1H3,(H2,32,33,34,37)
InChIKeySKBAENMANCKZNN-UHFFFAOYSA-N
XLogP7.16
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.03
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide;hydrate
CID 21211855
4-tert-butyl-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide
CID 2298980
N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 1138933
N-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 137066900
N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-phenylmethoxybenzamide
CID 22775730
N-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 17113508
N-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide
CID 1018550
2-methyl-3-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid
CID 3905545
N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methylbutanamide
CID 1048095
N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 137118515
N-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 2289137
N-[[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17314513

Frequently Asked Questions

What is the IUPAC name of N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-phenylmethoxybenzamide?
The IUPAC name of N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-phenylmethoxybenzamide (CID 17314447) is N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-phenylmethoxybenzamide.
What is the SMILES notation for N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-phenylmethoxybenzamide?
The canonical SMILES for N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-phenylmethoxybenzamide is Cc1c(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)cccc1-c1nc2cc(Cl)ccc2o1.
What is the InChIKey of N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-phenylmethoxybenzamide?
The InChIKey is SKBAENMANCKZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClN3O3S/c1-18-23(28-31-25-16-21(30)12-15-26(25)36-28)8-5-9-24(18)32-29(37)33-27(34)20-10-13-22(14-11-20)35-17-19-6-3-2-4-7-19/h2-16H,17H2,1H3,(H2,32,33,34,37).
What are the key properties of N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-phenylmethoxybenzamide?
N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-phenylmethoxybenzamide has a molecular weight of 528.03 g/mol, XLogP of 7.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-phenylmethoxybenzamide is sourced from PubChem (CID 17314447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).