N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide

C29H24ClN3O3S — CID 3903010

IUPACN-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
SMILESCCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc(-c5ccc(C)c(C)c5)o4)ccc3Cl)nc2c1
InChIInChI=1S/C29H24ClN3O3S/c1-4-18-6-10-25-23(14-18)32-28(36-25)21-15-20(8-9-22(21)30)31-29(37)33-27(34)26-12-11-24(35-26)19-7-5-16(2)17(3)13-19/h5-15H,4H2,1-3H3,(H2,31,33,34,37)
InChIKeyVOPIDHYENFQXOK-UHFFFAOYSA-N
MW530.05 g/mol
LogP7.71
Rot. Bonds5

About N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide

N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide (PubChem CID 3903010) has the molecular formula C29H24ClN3O3S and a molecular weight of 530.05 g/mol. Its IUPAC name is N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
PubChem CID3903010
Molecular FormulaC29H24ClN3O3S
Molecular Weight530.05 g/mol
Exact Mass529.12
IUPAC NameN-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
SMILESCCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc(-c5ccc(C)c(C)c5)o4)ccc3Cl)nc2c1
InChIInChI=1S/C29H24ClN3O3S/c1-4-18-6-10-25-23(14-18)32-28(36-25)21-15-20(8-9-22(21)30)31-29(37)33-27(34)26-12-11-24(35-26)19-7-5-16(2)17(3)13-19/h5-15H,4H2,1-3H3,(H2,31,33,34,37)
InChIKeyVOPIDHYENFQXOK-UHFFFAOYSA-N
XLogP7.71
TPSA80.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.05
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-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-(4-chlorophenyl)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]furan-2-carboxamide
CID 4567355
N-[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3381249
5-(4-bromophenyl)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]furan-2-carboxamide
CID 137066986
5-(3-chlorophenyl)-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]furan-2-carboxamide
CID 137118497
N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-fluorobenzamide
CID 2279693
5-(3,4-dimethylphenyl)-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]furan-2-carboxamide
CID 5026947
(E)-N-[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 21167234
N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide
CID 124542246
5-(2,3-dichlorophenyl)-N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide
CID 2066705
N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-ethylbenzamide
CID 17114066
N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17314516
N-[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-2-(3,4-dimethylphenoxy)acetamide
CID 23798841

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide?
The IUPAC name of N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide (CID 3903010) is N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide.
What is the SMILES notation for N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide?
The canonical SMILES for N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide is CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc(-c5ccc(C)c(C)c5)o4)ccc3Cl)nc2c1.
What is the InChIKey of N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide?
The InChIKey is VOPIDHYENFQXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN3O3S/c1-4-18-6-10-25-23(14-18)32-28(36-25)21-15-20(8-9-22(21)30)31-29(37)33-27(34)26-12-11-24(35-26)19-7-5-16(2)17(3)13-19/h5-15H,4H2,1-3H3,(H2,31,33,34,37).
What are the key properties of N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide?
N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide has a molecular weight of 530.05 g/mol, XLogP of 7.71, 5 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-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide is sourced from PubChem (CID 3903010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).