N-[(9,10-dioxoanthracen-2-yl)carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

C26H17N3O4S — CID 3437517

IUPACN-[(9,10-dioxoanthracen-2-yl)carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)NC(=S)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C26H17N3O4S/c1-14-21(22(29-33-14)15-7-3-2-4-8-15)25(32)28-26(34)27-16-11-12-19-20(13-16)24(31)18-10-6-5-9-17(18)23(19)30/h2-13H,1H3,(H2,27,28,32,34)
InChIKeyKRAYWRGOMCAOQG-UHFFFAOYSA-N
MW467.51 g/mol
LogP4.55
Rot. Bonds3

About N-[(9,10-dioxoanthracen-2-yl)carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

N-[(9,10-dioxoanthracen-2-yl)carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (PubChem CID 3437517) has the molecular formula C26H17N3O4S and a molecular weight of 467.51 g/mol. Its IUPAC name is N-[(9,10-dioxoanthracen-2-yl)carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(9,10-dioxoanthracen-2-yl)carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
PubChem CID3437517
Molecular FormulaC26H17N3O4S
Molecular Weight467.51 g/mol
Exact Mass467.09
IUPAC NameN-[(9,10-dioxoanthracen-2-yl)carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)NC(=S)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C26H17N3O4S/c1-14-21(22(29-33-14)15-7-3-2-4-8-15)25(32)28-26(34)27-16-11-12-19-20(13-16)24(31)18-10-6-5-9-17(18)23(19)30/h2-13H,1H3,(H2,27,28,32,34)
InChIKeyKRAYWRGOMCAOQG-UHFFFAOYSA-N
XLogP4.55
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dimethoxyphenyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 2366225
5-methyl-N-(3-methyl-4-propan-2-ylphenyl)-3-phenyl-1,2-oxazole-4-carboxamide
CID 155518641
N-(3-iodo-4-methylphenyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 2649068
N-[(9,10-dioxoanthracen-2-yl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3737326
N-(3-chlorophenyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 873609
5-methyl-3-phenyl-N-(propan-2-ylideneamino)-1,2-oxazole-4-carboxamide
CID 165343278
1-(9,10-dioxoanthracen-2-yl)-3-(4-methylphenyl)thiourea
CID 118133668
5-methyl-N-(1,2-oxazol-3-yl)-3-phenyl-1,2-oxazole-4-carboxamide
CID 1244977
N-[(9-oxofluoren-2-yl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 59786973
N-[3-(dimethylcarbamoyl)phenyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 32850824
N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 138046221
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 5030956

Frequently Asked Questions

What is the IUPAC name of N-[(9,10-dioxoanthracen-2-yl)carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(9,10-dioxoanthracen-2-yl)carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (CID 3437517) is N-[(9,10-dioxoanthracen-2-yl)carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(9,10-dioxoanthracen-2-yl)carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(9,10-dioxoanthracen-2-yl)carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2)c1C(=O)NC(=S)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of N-[(9,10-dioxoanthracen-2-yl)carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The InChIKey is KRAYWRGOMCAOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N3O4S/c1-14-21(22(29-33-14)15-7-3-2-4-8-15)25(32)28-26(34)27-16-11-12-19-20(13-16)24(31)18-10-6-5-9-17(18)23(19)30/h2-13H,1H3,(H2,27,28,32,34).
What are the key properties of N-[(9,10-dioxoanthracen-2-yl)carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
N-[(9,10-dioxoanthracen-2-yl)carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide has a molecular weight of 467.51 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(9,10-dioxoanthracen-2-yl)carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 3437517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).