4-bromo-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide

C26H16BrCl2N3O3S — CID 17315369

IUPAC4-bromo-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
SMILESCOc1c(C(=O)NC(=S)Nc2cccc(-c3nc4cc(Cl)cc(Cl)c4o3)c2)cc2ccccc2c1Br
InChIInChI=1S/C26H16BrCl2N3O3S/c1-34-22-18(10-13-5-2-3-8-17(13)21(22)27)24(33)32-26(36)30-16-7-4-6-14(9-16)25-31-20-12-15(28)11-19(29)23(20)35-25/h2-12H,1H3,(H2,30,32,33,36)
InChIKeyRNAPVFAOVWRGPT-UHFFFAOYSA-N
MW601.31 g/mol
LogP7.85
Rot. Bonds4

About 4-bromo-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide

4-bromo-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide (PubChem CID 17315369) has the molecular formula C26H16BrCl2N3O3S and a molecular weight of 601.31 g/mol. Its IUPAC name is 4-bromo-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
PubChem CID17315369
Molecular FormulaC26H16BrCl2N3O3S
Molecular Weight601.31 g/mol
Exact Mass598.95
IUPAC Name4-bromo-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
SMILESCOc1c(C(=O)NC(=S)Nc2cccc(-c3nc4cc(Cl)cc(Cl)c4o3)c2)cc2ccccc2c1Br
InChIInChI=1S/C26H16BrCl2N3O3S/c1-34-22-18(10-13-5-2-3-8-17(13)21(22)27)24(33)32-26(36)30-16-7-4-6-14(9-16)25-31-20-12-15(28)11-19(29)23(20)35-25/h2-12H,1H3,(H2,30,32,33,36)
InChIKeyRNAPVFAOVWRGPT-UHFFFAOYSA-N
XLogP7.85
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.31
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17315164
4-chloro-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2282242
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
4-bromo-N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17315495
4-bromo-N-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 137066906
4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-2-chlorobenzoic acid
CID 17114232
4-bromo-N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17315384
4-bromo-3-methoxy-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]naphthalene-2-carboxamide
CID 17116920
N-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide
CID 137066807
5-chloro-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17113984
N-[[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide
CID 2285609

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide?
The IUPAC name of 4-bromo-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide (CID 17315369) is 4-bromo-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide?
The canonical SMILES for 4-bromo-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide is COc1c(C(=O)NC(=S)Nc2cccc(-c3nc4cc(Cl)cc(Cl)c4o3)c2)cc2ccccc2c1Br.
What is the InChIKey of 4-bromo-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide?
The InChIKey is RNAPVFAOVWRGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16BrCl2N3O3S/c1-34-22-18(10-13-5-2-3-8-17(13)21(22)27)24(33)32-26(36)30-16-7-4-6-14(9-16)25-31-20-12-15(28)11-19(29)23(20)35-25/h2-12H,1H3,(H2,30,32,33,36).
What are the key properties of 4-bromo-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide?
4-bromo-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide has a molecular weight of 601.31 g/mol, XLogP of 7.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 17315369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).