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

C24H19ClIN3O3S — CID 43914788

IUPACN-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4cc(I)ccc4Cl)nc3c2)c1
InChIInChI=1S/C24H19ClIN3O3S/c1-2-10-31-17-5-3-4-14(11-17)22(30)29-24(33)27-16-7-9-21-20(13-16)28-23(32-21)18-12-15(26)6-8-19(18)25/h3-9,11-13H,2,10H2,1H3,(H2,27,29,30,33)
InChIKeyIAWPWOAXNSGREH-UHFFFAOYSA-N
MW591.86 g/mol
LogP6.67
Rot. Bonds6

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

N-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propoxybenzamide (PubChem CID 43914788) has the molecular formula C24H19ClIN3O3S and a molecular weight of 591.86 g/mol. Its IUPAC name is N-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propoxybenzamide.

Molecular Properties

Compound NameN-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propoxybenzamide
PubChem CID43914788
Molecular FormulaC24H19ClIN3O3S
Molecular Weight591.86 g/mol
Exact Mass590.99
IUPAC NameN-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4cc(I)ccc4Cl)nc3c2)c1
InChIInChI=1S/C24H19ClIN3O3S/c1-2-10-31-17-5-3-4-14(11-17)22(30)29-24(33)27-16-7-9-21-20(13-16)28-23(32-21)18-12-15(26)6-8-19(18)25/h3-9,11-13H,2,10H2,1H3,(H2,27,29,30,33)
InChIKeyIAWPWOAXNSGREH-UHFFFAOYSA-N
XLogP6.67
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.86
LogP ≤ 56.67
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-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propoxybenzamide 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

N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propoxybenzamide
CID 21213415
N-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,5-dimethoxybenzamide
CID 43914063
N-[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-3-propoxybenzamide
CID 21211496
N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17314516
N-[[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17314513
3-butoxy-N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 3117238
N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-propoxybenzamide
CID 43913326
N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-3-propoxybenzamide
CID 23908646
3-ethoxy-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 1337004
N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-propoxybenzamide
CID 28873673
N-[(2-chloro-4-iodophenyl)carbamothioyl]-3-propoxybenzamide
CID 2283172
3-bromo-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 2280043

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propoxybenzamide?
The IUPAC name of N-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propoxybenzamide (CID 43914788) is N-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propoxybenzamide.
What is the SMILES notation for N-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propoxybenzamide?
The canonical SMILES for N-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propoxybenzamide is CCCOc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4cc(I)ccc4Cl)nc3c2)c1.
What is the InChIKey of N-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propoxybenzamide?
The InChIKey is IAWPWOAXNSGREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClIN3O3S/c1-2-10-31-17-5-3-4-14(11-17)22(30)29-24(33)27-16-7-9-21-20(13-16)28-23(32-21)18-12-15(26)6-8-19(18)25/h3-9,11-13H,2,10H2,1H3,(H2,27,29,30,33).
What are the key properties of N-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propoxybenzamide?
N-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propoxybenzamide has a molecular weight of 591.86 g/mol, XLogP of 6.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propoxybenzamide is sourced from PubChem (CID 43914788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).