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

C29H22ClN3O3S — CID 17314513

IUPACN-[[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide
SMILESCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4cccc(OCc5ccccc5)c4)ccc3Cl)nc2c1
InChIInChI=1S/C29H22ClN3O3S/c1-18-10-13-26-25(14-18)32-28(36-26)23-16-21(11-12-24(23)30)31-29(37)33-27(34)20-8-5-9-22(15-20)35-17-19-6-3-2-4-7-19/h2-16H,17H2,1H3,(H2,31,33,34,37)
InChIKeyCDGCWPVJKBNNML-UHFFFAOYSA-N
MW528.03 g/mol
LogP7.16
Rot. Bonds6

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

N-[[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide (PubChem CID 17314513) has the molecular formula C29H22ClN3O3S and a molecular weight of 528.03 g/mol. Its IUPAC name is N-[[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide
PubChem CID17314513
Molecular FormulaC29H22ClN3O3S
Molecular Weight528.03 g/mol
Exact Mass527.11
IUPAC NameN-[[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide
SMILESCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4cccc(OCc5ccccc5)c4)ccc3Cl)nc2c1
InChIInChI=1S/C29H22ClN3O3S/c1-18-10-13-26-25(14-18)32-28(36-26)23-16-21(11-12-24(23)30)31-29(37)33-27(34)20-8-5-9-22(15-20)35-17-19-6-3-2-4-7-19/h2-16H,17H2,1H3,(H2,31,33,34,37)
InChIKeyCDGCWPVJKBNNML-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

N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17314516
N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17113600
N-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17113648
N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-phenylmethoxybenzamide
CID 6737667
N-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 137066900
N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17113649
N-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propoxybenzamide
CID 43914788
N-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 17113508
N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-phenylmethoxybenzamide
CID 21212623
N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17314560
3-chloro-N-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 1496933
N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylbenzamide
CID 2278771

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide?
The IUPAC name of N-[[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide (CID 17314513) is N-[[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide.
What is the SMILES notation for N-[[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide?
The canonical SMILES for N-[[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide is Cc1ccc2oc(-c3cc(NC(=S)NC(=O)c4cccc(OCc5ccccc5)c4)ccc3Cl)nc2c1.
What is the InChIKey of N-[[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide?
The InChIKey is CDGCWPVJKBNNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClN3O3S/c1-18-10-13-26-25(14-18)32-28(36-26)23-16-21(11-12-24(23)30)31-29(37)33-27(34)20-8-5-9-22(15-20)35-17-19-6-3-2-4-7-19/h2-16H,17H2,1H3,(H2,31,33,34,37).
What are the key properties of N-[[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide?
N-[[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-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-[[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide is sourced from PubChem (CID 17314513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).