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

C26H17BrClN3O3S — CID 17315368

IUPACN-[[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide
SMILESCOc1c(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4o3)ccc2Cl)cc2ccccc2c1Br
InChIInChI=1S/C26H17BrClN3O3S/c1-33-23-17(12-14-6-2-3-7-16(14)22(23)27)24(32)31-26(35)30-20-13-15(10-11-18(20)28)25-29-19-8-4-5-9-21(19)34-25/h2-13H,1H3,(H2,30,31,32,35)
InChIKeyFFTNVQPFTXTICU-UHFFFAOYSA-N
MW566.86 g/mol
LogP7.20
Rot. Bonds4

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

N-[[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide (PubChem CID 17315368) has the molecular formula C26H17BrClN3O3S and a molecular weight of 566.86 g/mol. Its IUPAC name is N-[[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide
PubChem CID17315368
Molecular FormulaC26H17BrClN3O3S
Molecular Weight566.86 g/mol
Exact Mass564.99
IUPAC NameN-[[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide
SMILESCOc1c(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4o3)ccc2Cl)cc2ccccc2c1Br
InChIInChI=1S/C26H17BrClN3O3S/c1-33-23-17(12-14-6-2-3-7-16(14)22(23)27)24(32)31-26(35)30-20-13-15(10-11-18(20)28)25-29-19-8-4-5-9-21(19)34-25/h2-13H,1H3,(H2,30,31,32,35)
InChIKeyFFTNVQPFTXTICU-UHFFFAOYSA-N
XLogP7.20
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.86
LogP ≤ 57.20
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

4-bromo-3-methoxy-N-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)carbamothioyl]naphthalene-2-carboxamide
CID 17315353
N-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide
CID 137066807
4-bromo-N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17315384
4-bromo-N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17315495
4-bromo-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17315369
4-bromo-N-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 137066906
N-[[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 2284029
2-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]benzoic acid
CID 17103881
4-bromo-3-methoxy-N-[[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide
CID 17316049
4-bromo-3-methoxy-N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]naphthalene-2-carboxamide
CID 17116899
4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-2-chlorobenzoic acid
CID 17114232
5-chloro-N-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 2284680

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide?
The IUPAC name of N-[[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide (CID 17315368) is N-[[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide?
The canonical SMILES for N-[[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide is COc1c(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4o3)ccc2Cl)cc2ccccc2c1Br.
What is the InChIKey of N-[[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide?
The InChIKey is FFTNVQPFTXTICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17BrClN3O3S/c1-33-23-17(12-14-6-2-3-7-16(14)22(23)27)24(32)31-26(35)30-20-13-15(10-11-18(20)28)25-29-19-8-4-5-9-21(19)34-25/h2-13H,1H3,(H2,30,31,32,35).
What are the key properties of N-[[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide?
N-[[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide has a molecular weight of 566.86 g/mol, XLogP of 7.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 17315368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).