N-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide

C26H18BrN3O4S — CID 137066807

IUPACN-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide
SMILESCOc1c(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4ccccc4o3)c2)cc2ccccc2c1Br
InChIInChI=1S/C26H18BrN3O4S/c1-33-23-18(12-14-6-2-3-7-16(14)22(23)27)24(32)30-26(35)28-15-10-11-20(31)17(13-15)25-29-19-8-4-5-9-21(19)34-25/h2-13,31H,1H3,(H2,28,30,32,35)
InChIKeyQGZKNWWPVLAWTB-UHFFFAOYSA-N
MW548.42 g/mol
LogP6.25
Rot. Bonds4

About N-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide

N-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide (PubChem CID 137066807) has the molecular formula C26H18BrN3O4S and a molecular weight of 548.42 g/mol. Its IUPAC name is N-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide
PubChem CID137066807
Molecular FormulaC26H18BrN3O4S
Molecular Weight548.42 g/mol
Exact Mass547.02
IUPAC NameN-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide
SMILESCOc1c(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4ccccc4o3)c2)cc2ccccc2c1Br
InChIInChI=1S/C26H18BrN3O4S/c1-33-23-18(12-14-6-2-3-7-16(14)22(23)27)24(32)30-26(35)28-15-10-11-20(31)17(13-15)25-29-19-8-4-5-9-21(19)34-25/h2-13,31H,1H3,(H2,28,30,32,35)
InChIKeyQGZKNWWPVLAWTB-UHFFFAOYSA-N
XLogP6.25
TPSA96.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.42
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

4-bromo-N-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 137066906
4-bromo-N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17315495
4-bromo-3-methoxy-N-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)carbamothioyl]naphthalene-2-carboxamide
CID 17315353
N-[[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide
CID 17315368
N-[4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17317188
4-bromo-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17316037
N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 135745221
N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 135718121
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,4,5-trimethoxybenzamide
CID 1364043
4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-2-chlorobenzoic acid
CID 17114232
5-bromo-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 135775823
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,5-dichloro-4-methoxybenzamide
CID 2279820

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide?
The IUPAC name of N-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide (CID 137066807) is N-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide?
The canonical SMILES for N-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide is COc1c(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4ccccc4o3)c2)cc2ccccc2c1Br.
What is the InChIKey of N-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide?
The InChIKey is QGZKNWWPVLAWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrN3O4S/c1-33-23-18(12-14-6-2-3-7-16(14)22(23)27)24(32)30-26(35)28-15-10-11-20(31)17(13-15)25-29-19-8-4-5-9-21(19)34-25/h2-13,31H,1H3,(H2,28,30,32,35).
What are the key properties of N-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide?
N-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide has a molecular weight of 548.42 g/mol, XLogP of 6.25, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 137066807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).