[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 1-amino-9,10-dioxoanthracene-2-carboxylate

C27H19N3O5S — CID 16611211

IUPAC[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 1-amino-9,10-dioxoanthracene-2-carboxylate
SMILESCC(=O)N(c1ccccc1)c1nc(COC(=O)c2ccc3c(c2N)C(=O)c2ccccc2C3=O)cs1
InChIInChI=1S/C27H19N3O5S/c1-15(31)30(17-7-3-2-4-8-17)27-29-16(14-36-27)13-35-26(34)21-12-11-20-22(23(21)28)25(33)19-10-6-5-9-18(19)24(20)32/h2-12,14H,13,28H2,1H3
InChIKeyNBPYRRZDBURNJN-UHFFFAOYSA-N
MW497.53 g/mol
LogP4.54
Rot. Bonds5

About [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 1-amino-9,10-dioxoanthracene-2-carboxylate

[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 1-amino-9,10-dioxoanthracene-2-carboxylate (PubChem CID 16611211) has the molecular formula C27H19N3O5S and a molecular weight of 497.53 g/mol. Its IUPAC name is [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 1-amino-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 1-amino-9,10-dioxoanthracene-2-carboxylate
PubChem CID16611211
Molecular FormulaC27H19N3O5S
Molecular Weight497.53 g/mol
Exact Mass497.10
IUPAC Name[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 1-amino-9,10-dioxoanthracene-2-carboxylate
SMILESCC(=O)N(c1ccccc1)c1nc(COC(=O)c2ccc3c(c2N)C(=O)c2ccccc2C3=O)cs1
InChIInChI=1S/C27H19N3O5S/c1-15(31)30(17-7-3-2-4-8-17)27-29-16(14-36-27)13-35-26(34)21-12-11-20-22(23(21)28)25(33)19-10-6-5-9-18(19)24(20)32/h2-12,14H,13,28H2,1H3
InChIKeyNBPYRRZDBURNJN-UHFFFAOYSA-N
XLogP4.54
TPSA119.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-hydroxybenzoate
CID 7797536
2-O-[[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505745
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-chloro-2-fluorobenzoate
CID 8624757
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 9,10-dioxoanthracene-1-carboxylate
CID 55313515
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate
CID 7783579
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-chloro-2-methoxybenzoate
CID 7581809
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate
CID 8532550
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R)-2-phenoxypropanoate
CID 8790409
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl benzoate
CID 7868354
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-[(3-methylphenyl)methoxy]benzoate
CID 16514853
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate
CID 8018161
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R,3S)-3-methyl-2-phenylpentanoate
CID 7772074

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 1-amino-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 1-amino-9,10-dioxoanthracene-2-carboxylate (CID 16611211) is [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 1-amino-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 1-amino-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 1-amino-9,10-dioxoanthracene-2-carboxylate is CC(=O)N(c1ccccc1)c1nc(COC(=O)c2ccc3c(c2N)C(=O)c2ccccc2C3=O)cs1.
What is the InChIKey of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 1-amino-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is NBPYRRZDBURNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O5S/c1-15(31)30(17-7-3-2-4-8-17)27-29-16(14-36-27)13-35-26(34)21-12-11-20-22(23(21)28)25(33)19-10-6-5-9-18(19)24(20)32/h2-12,14H,13,28H2,1H3.
What are the key properties of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 1-amino-9,10-dioxoanthracene-2-carboxylate?
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 1-amino-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 497.53 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 1-amino-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 16611211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).