N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide

C26H18IN3O3S — CID 43914698

IUPACN-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
SMILESCOc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc2oc(-c3cccc(I)c3)nc2c1
InChIInChI=1S/C26H18IN3O3S/c1-32-23-13-16-6-3-2-5-15(16)12-20(23)24(31)30-26(34)28-19-9-10-22-21(14-19)29-25(33-22)17-7-4-8-18(27)11-17/h2-14H,1H3,(H2,28,30,31,34)
InChIKeyKMKYEGVILXEZQS-UHFFFAOYSA-N
MW579.42 g/mol
LogP6.39
Rot. Bonds4

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

N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide (PubChem CID 43914698) has the molecular formula C26H18IN3O3S and a molecular weight of 579.42 g/mol. Its IUPAC name is N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
PubChem CID43914698
Molecular FormulaC26H18IN3O3S
Molecular Weight579.42 g/mol
Exact Mass579.01
IUPAC NameN-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
SMILESCOc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc2oc(-c3cccc(I)c3)nc2c1
InChIInChI=1S/C26H18IN3O3S/c1-32-23-13-16-6-3-2-5-15(16)12-20(23)24(31)30-26(34)28-19-9-10-22-21(14-19)29-25(33-22)17-7-4-8-18(27)11-17/h2-14H,1H3,(H2,28,30,31,34)
InChIKeyKMKYEGVILXEZQS-UHFFFAOYSA-N
XLogP6.39
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.42
LogP ≤ 56.39
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'}

Analyze N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide
CID 43913292
3-methoxy-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide
CID 2217577
N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 43913624
N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-propoxybenzamide
CID 43913326
N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 28873732
N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-1-carboxamide
CID 2175786
5-bromo-2-methoxy-N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 5037584
N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide
CID 22779861
4-bromo-3-methoxy-N-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)carbamothioyl]naphthalene-2-carboxamide
CID 17315353
2-methoxy-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 17127670
2,6-dimethoxy-N-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 1259106
N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide;hydrate
CID 21211901

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide?
The IUPAC name of N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide (CID 43914698) is N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide?
The canonical SMILES for N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide is COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc2oc(-c3cccc(I)c3)nc2c1.
What is the InChIKey of N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide?
The InChIKey is KMKYEGVILXEZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18IN3O3S/c1-32-23-13-16-6-3-2-5-15(16)12-20(23)24(31)30-26(34)28-19-9-10-22-21(14-19)29-25(33-22)17-7-4-8-18(27)11-17/h2-14H,1H3,(H2,28,30,31,34).
What are the key properties of N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide?
N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide has a molecular weight of 579.42 g/mol, XLogP of 6.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 43914698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).