5-(4-bromophenyl)-N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide

C25H13BrClF2N3O3S — CID 21215397

IUPAC5-(4-bromophenyl)-N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1)c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C25H13BrClF2N3O3S/c26-13-3-1-12(2-4-13)20-7-8-22(34-20)23(33)32-25(36)30-14-5-6-21-19(9-14)31-24(35-21)15-10-17(28)18(29)11-16(15)27/h1-11H,(H2,30,32,33,36)
InChIKeyDZJPUZOCNQFAPY-UHFFFAOYSA-N
MW588.82 g/mol
LogP7.58
Rot. Bonds4

About 5-(4-bromophenyl)-N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide

5-(4-bromophenyl)-N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide (PubChem CID 21215397) has the molecular formula C25H13BrClF2N3O3S and a molecular weight of 588.82 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(4-bromophenyl)-N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide
PubChem CID21215397
Molecular FormulaC25H13BrClF2N3O3S
Molecular Weight588.82 g/mol
Exact Mass586.95
IUPAC Name5-(4-bromophenyl)-N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1)c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C25H13BrClF2N3O3S/c26-13-3-1-12(2-4-13)20-7-8-22(34-20)23(33)32-25(36)30-14-5-6-21-19(9-14)31-24(35-21)15-10-17(28)18(29)11-16(15)27/h1-11H,(H2,30,32,33,36)
InChIKeyDZJPUZOCNQFAPY-UHFFFAOYSA-N
XLogP7.58
TPSA80.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.82
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-chloro-N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 21232945
N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylbenzamide
CID 21232939
N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide
CID 5118342
N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-fluorobenzamide
CID 21215344
N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 43914121
N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-5-(3-chloro-4-fluorophenyl)furan-2-carboxamide
CID 43914414
N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide
CID 3534069
N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17316691
5-(4-bromophenyl)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]furan-2-carboxamide
CID 137066986
5-(2-fluorophenyl)-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide
CID 5104424
N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-2-carboxamide
CID 21215308
5-(4-bromophenyl)-N-[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]furan-2-carboxamide
CID 23820161

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-(4-bromophenyl)-N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide (CID 21215397) is 5-(4-bromophenyl)-N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-(4-bromophenyl)-N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-(4-bromophenyl)-N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide is O=C(NC(=S)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1)c1ccc(-c2ccc(Br)cc2)o1.
What is the InChIKey of 5-(4-bromophenyl)-N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide?
The InChIKey is DZJPUZOCNQFAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13BrClF2N3O3S/c26-13-3-1-12(2-4-13)20-7-8-22(34-20)23(33)32-25(36)30-14-5-6-21-19(9-14)31-24(35-21)15-10-17(28)18(29)11-16(15)27/h1-11H,(H2,30,32,33,36).
What are the key properties of 5-(4-bromophenyl)-N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide?
5-(4-bromophenyl)-N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide has a molecular weight of 588.82 g/mol, XLogP of 7.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 21215397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).