N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide

C26H20N6O5S — CID 5030952

IUPACN-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
SMILESCOc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)cc3n2)cc1
InChIInChI=1S/C26H20N6O5S/c1-15-12-21-22(30-31(29-21)17-6-8-19(36-2)9-7-17)14-20(15)27-26(38)28-25(33)24-11-10-23(37-24)16-4-3-5-18(13-16)32(34)35/h3-14H,1-2H3,(H2,27,28,33,38)
InChIKeyFVHIZFTWQNVANI-UHFFFAOYSA-N
MW528.55 g/mol
LogP5.03
Rot. Bonds6

About N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide

N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide (PubChem CID 5030952) has the molecular formula C26H20N6O5S and a molecular weight of 528.55 g/mol. Its IUPAC name is N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
PubChem CID5030952
Molecular FormulaC26H20N6O5S
Molecular Weight528.55 g/mol
Exact Mass528.12
IUPAC NameN-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
SMILESCOc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)cc3n2)cc1
InChIInChI=1S/C26H20N6O5S/c1-15-12-21-22(30-31(29-21)17-6-8-19(36-2)9-7-17)14-20(15)27-26(38)28-25(33)24-11-10-23(37-24)16-4-3-5-18(13-16)32(34)35/h3-14H,1-2H3,(H2,27,28,33,38)
InChIKeyFVHIZFTWQNVANI-UHFFFAOYSA-N
XLogP5.03
TPSA137.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.55
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(3-chlorophenyl)-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]furan-2-carboxamide
CID 17115239
N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17315299
2-bromo-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 1336213
N-[[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 17314404
N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 2222549
N-[(4-methyl-2-pyridinyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5029064
N-[(3-chloro-4-methylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5174614
4-methoxy-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 17104704
N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3,5-dimethoxybenzamide
CID 17115229
dimethyl 5-[[5-(3-nitrophenyl)furan-2-carbonyl]carbamothioylamino]benzene-1,3-dicarboxylate
CID 3530867
N-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 3407771
N-(4-methoxy-2-nitrophenyl)-5-(3-nitrophenyl)furan-2-carboxamide
CID 3588829

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide (CID 5030952) is N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide is COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)cc3n2)cc1.
What is the InChIKey of N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The InChIKey is FVHIZFTWQNVANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O5S/c1-15-12-21-22(30-31(29-21)17-6-8-19(36-2)9-7-17)14-20(15)27-26(38)28-25(33)24-11-10-23(37-24)16-4-3-5-18(13-16)32(34)35/h3-14H,1-2H3,(H2,27,28,33,38).
What are the key properties of N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?
N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide has a molecular weight of 528.55 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 5030952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).