5-chloro-N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide

C22H15ClIN3O3S — CID 43913292

IUPAC5-chloro-N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc2oc(-c3cccc(I)c3)nc2c1
InChIInChI=1S/C22H15ClIN3O3S/c1-29-18-7-5-13(23)10-16(18)20(28)27-22(31)25-15-6-8-19-17(11-15)26-21(30-19)12-3-2-4-14(24)9-12/h2-11H,1H3,(H2,25,27,28,31)
InChIKeyBQSQJMQOHFWXSZ-UHFFFAOYSA-N
MW563.80 g/mol
LogP5.89
Rot. Bonds4

About 5-chloro-N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide

5-chloro-N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide (PubChem CID 43913292) has the molecular formula C22H15ClIN3O3S and a molecular weight of 563.80 g/mol. Its IUPAC name is 5-chloro-N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-chloro-N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide
PubChem CID43913292
Molecular FormulaC22H15ClIN3O3S
Molecular Weight563.80 g/mol
Exact Mass562.96
IUPAC Name5-chloro-N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc2oc(-c3cccc(I)c3)nc2c1
InChIInChI=1S/C22H15ClIN3O3S/c1-29-18-7-5-13(23)10-16(18)20(28)27-22(31)25-15-6-8-19-17(11-15)26-21(30-19)12-3-2-4-14(24)9-12/h2-11H,1H3,(H2,25,27,28,31)
InChIKeyBQSQJMQOHFWXSZ-UHFFFAOYSA-N
XLogP5.89
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.80
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 43914698
5-chloro-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide
CID 4507024
5-chloro-2-methoxy-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 17092589
5-chloro-2-methoxy-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)benzamide
CID 1367090
N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-1-carboxamide
CID 2175786
5-chloro-N-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 2284680
5-bromo-2-methoxy-N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 5037584
N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 43913624
5-chloro-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide
CID 135775887
5-bromo-2-chloro-N-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 17128584
N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-propoxybenzamide
CID 43913326
2,6-dimethoxy-N-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 1259106

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide?
The IUPAC name of 5-chloro-N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide (CID 43913292) is 5-chloro-N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide.
What is the SMILES notation for 5-chloro-N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide?
The canonical SMILES for 5-chloro-N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide is COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc2oc(-c3cccc(I)c3)nc2c1.
What is the InChIKey of 5-chloro-N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide?
The InChIKey is BQSQJMQOHFWXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClIN3O3S/c1-29-18-7-5-13(23)10-16(18)20(28)27-22(31)25-15-6-8-19-17(11-15)26-21(30-19)12-3-2-4-14(24)9-12/h2-11H,1H3,(H2,25,27,28,31).
What are the key properties of 5-chloro-N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide?
5-chloro-N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide has a molecular weight of 563.80 g/mol, XLogP of 5.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide is sourced from PubChem (CID 43913292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).