N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]naphthalene-1-carboxamide

C27H21N3O3S — CID 135718020

IUPACN-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]naphthalene-1-carboxamide
SMILESCCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc5ccccc45)cc3O)nc2c1
InChIInChI=1S/C27H21N3O3S/c1-2-16-10-13-24-22(14-16)29-26(33-24)21-12-11-18(15-23(21)31)28-27(34)30-25(32)20-9-5-7-17-6-3-4-8-19(17)20/h3-15,31H,2H2,1H3,(H2,28,30,32,34)
InChIKeyKXGVKFCBCHHLLA-UHFFFAOYSA-N
MW467.55 g/mol
LogP6.04
Rot. Bonds4

About N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]naphthalene-1-carboxamide

N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]naphthalene-1-carboxamide (PubChem CID 135718020) has the molecular formula C27H21N3O3S and a molecular weight of 467.55 g/mol. Its IUPAC name is N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]naphthalene-1-carboxamide
PubChem CID135718020
Molecular FormulaC27H21N3O3S
Molecular Weight467.55 g/mol
Exact Mass467.13
IUPAC NameN-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]naphthalene-1-carboxamide
SMILESCCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc5ccccc45)cc3O)nc2c1
InChIInChI=1S/C27H21N3O3S/c1-2-16-10-13-24-22(14-16)29-26(33-24)21-12-11-18(15-23(21)31)28-27(34)30-25(32)20-9-5-7-17-6-3-4-8-19(17)20/h3-15,31H,2H2,1H3,(H2,28,30,32,34)
InChIKeyKXGVKFCBCHHLLA-UHFFFAOYSA-N
XLogP6.04
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.55
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]naphthalene-1-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

N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 135718019
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]pentanamide
CID 137156665
5-(3-chlorophenyl)-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]furan-2-carboxamide
CID 137118497
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 135718017
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]hexanamide
CID 135838577
N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-fluorobenzamide
CID 2279693
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 135775773
2-chloro-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2278958
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide
CID 1048278
N-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-1-carboxamide
CID 4523636
N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]propanamide
CID 137156685
N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]naphthalene-1-carboxamide
CID 2840256

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]naphthalene-1-carboxamide?
The IUPAC name of N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]naphthalene-1-carboxamide (CID 135718020) is N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]naphthalene-1-carboxamide is CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc5ccccc45)cc3O)nc2c1.
What is the InChIKey of N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]naphthalene-1-carboxamide?
The InChIKey is KXGVKFCBCHHLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O3S/c1-2-16-10-13-24-22(14-16)29-26(33-24)21-12-11-18(15-23(21)31)28-27(34)30-25(32)20-9-5-7-17-6-3-4-8-19(17)20/h3-15,31H,2H2,1H3,(H2,28,30,32,34).
What are the key properties of N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]naphthalene-1-carboxamide?
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]naphthalene-1-carboxamide has a molecular weight of 467.55 g/mol, XLogP of 6.04, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]naphthalene-1-carboxamide is sourced from PubChem (CID 135718020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).