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

C20H14ClN3O3S — CID 1362607

IUPACN-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide
SMILESCc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=S)NC(=O)c1ccco1
InChIInChI=1S/C20H14ClN3O3S/c1-11-4-5-12(19-22-15-10-13(21)6-7-16(15)27-19)9-14(11)23-20(28)24-18(25)17-3-2-8-26-17/h2-10H,1H3,(H2,23,24,25,28)
InChIKeyGKPDZCWCOWOUAT-UHFFFAOYSA-N
MW411.87 g/mol
LogP5.18
Rot. Bonds3

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

N-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 1362607) has the molecular formula C20H14ClN3O3S and a molecular weight of 411.87 g/mol. Its IUPAC name is N-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide
PubChem CID1362607
Molecular FormulaC20H14ClN3O3S
Molecular Weight411.87 g/mol
Exact Mass411.04
IUPAC NameN-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide
SMILESCc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=S)NC(=O)c1ccco1
InChIInChI=1S/C20H14ClN3O3S/c1-11-4-5-12(19-22-15-10-13(21)6-7-16(15)27-19)9-14(11)23-20(28)24-18(25)17-3-2-8-26-17/h2-10H,1H3,(H2,23,24,25,28)
InChIKeyGKPDZCWCOWOUAT-UHFFFAOYSA-N
XLogP5.18
TPSA80.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.87
LogP ≤ 55.18
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

N-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 22782453
N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide
CID 1299422
N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]furan-2-carboxamide
CID 17296967
N-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 3882509
N-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2,2,2-trifluoroacetamide
CID 9185179
N-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3,5-dimethoxybenzamide
CID 1363611
5-(2,3-dichlorophenyl)-N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide
CID 2066705
N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide
CID 17092510
N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide
CID 1048259
N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17104455
2-methoxy-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 22779464
(E)-3-(4-chlorophenyl)-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 17104460

Frequently Asked Questions

What is the IUPAC name of N-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide?
The IUPAC name of N-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide (CID 1362607) is N-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for N-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for N-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide is Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=S)NC(=O)c1ccco1.
What is the InChIKey of N-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide?
The InChIKey is GKPDZCWCOWOUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O3S/c1-11-4-5-12(19-22-15-10-13(21)6-7-16(15)27-19)9-14(11)23-20(28)24-18(25)17-3-2-8-26-17/h2-10H,1H3,(H2,23,24,25,28).
What are the key properties of N-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide?
N-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 411.87 g/mol, XLogP of 5.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 1362607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).