ethyl 2-[[(5R,5aR,6S,6aR,10aS)-9-carbamoyl-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-1,3-thiazole-4-carboxylate

C26H25N3O10S — CID 90858940

IUPACethyl 2-[[(5R,5aR,6S,6aR,10aS)-9-carbamoyl-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Nc2ccc3c(c2O)C(=O)C2C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)C[C@@H]4[C@@H](O)[C@@H]2[C@H]3C)n1
InChIInChI=1S/C26H25N3O10S/c1-3-39-24(37)12-7-40-25(29-12)28-11-5-4-9-8(2)14-17(20(33)15(9)19(11)32)22(35)26(38)10(18(14)31)6-13(30)16(21(26)34)23(27)36/h4-5,7-8,10,14,16-18,31-32,38H,3,6H2,1-2H3,(H2,27,36)(H,28,29)/t8-,10+,14+,16?,17?,18+,26+/m0/s1
InChIKeyONQMAIDRGXNXOX-MMUYYYFWSA-N
MW571.56 g/mol
LogP0.24
Rot. Bonds5

About ethyl 2-[[(5R,5aR,6S,6aR,10aS)-9-carbamoyl-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-1,3-thiazole-4-carboxylate

ethyl 2-[[(5R,5aR,6S,6aR,10aS)-9-carbamoyl-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 90858940) has the molecular formula C26H25N3O10S and a molecular weight of 571.56 g/mol. Its IUPAC name is ethyl 2-[[(5R,5aR,6S,6aR,10aS)-9-carbamoyl-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(5R,5aR,6S,6aR,10aS)-9-carbamoyl-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-1,3-thiazole-4-carboxylate
PubChem CID90858940
Molecular FormulaC26H25N3O10S
Molecular Weight571.56 g/mol
Exact Mass571.13
IUPAC Nameethyl 2-[[(5R,5aR,6S,6aR,10aS)-9-carbamoyl-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Nc2ccc3c(c2O)C(=O)C2C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)C[C@@H]4[C@@H](O)[C@@H]2[C@H]3C)n1
InChIInChI=1S/C26H25N3O10S/c1-3-39-24(37)12-7-40-25(29-12)28-11-5-4-9-8(2)14-17(20(33)15(9)19(11)32)22(35)26(38)10(18(14)31)6-13(30)16(21(26)34)23(27)36/h4-5,7-8,10,14,16-18,31-32,38H,3,6H2,1-2H3,(H2,27,36)(H,28,29)/t8-,10+,14+,16?,17?,18+,26+/m0/s1
InChIKeyONQMAIDRGXNXOX-MMUYYYFWSA-N
XLogP0.24
TPSA223.28 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.56
LogP ≤ 50.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze ethyl 2-[[(5R,5aR,6S,6aR,10aS)-9-carbamoyl-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

(4aR,5S,5aR,6R,12aS)-9-(cyclobutylidenemethyl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91152325
(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-9-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123867149
[4-[(5R,5aR,6S,6aR,10aS)-9-carbamoyl-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-4-methylpentyl] carbamimidate
CID 91236973
[(4aR,5S,5aR,6R,12aS)-2-carbamoyl-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] 3-methylbutanoate
CID 90875487
(4aR,5aR,12aS)-7-(2-cyclopentyl-2-oxoethyl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90752750
(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-(propanoylcarbamoylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91306146
[(4aR,5S,5aR,6R,12aS)-2-carbamoyl-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate
CID 90725056
prop-2-enyl N-[9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate
CID 123703746
ethyl 2-(2,4-difluoroanilino)-1,3-thiazole-4-carboxylate
CID 112724637
(4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6,9-dimethyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91236176
ethyl 2-anilino-1,3-thiazole-4-carboxylate
CID 15053537
9-(tert-butylcarbamoylamino)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123408176

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(5R,5aR,6S,6aR,10aS)-9-carbamoyl-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[(5R,5aR,6S,6aR,10aS)-9-carbamoyl-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-1,3-thiazole-4-carboxylate (CID 90858940) is ethyl 2-[[(5R,5aR,6S,6aR,10aS)-9-carbamoyl-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[(5R,5aR,6S,6aR,10aS)-9-carbamoyl-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[(5R,5aR,6S,6aR,10aS)-9-carbamoyl-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(Nc2ccc3c(c2O)C(=O)C2C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)C[C@@H]4[C@@H](O)[C@@H]2[C@H]3C)n1.
What is the InChIKey of ethyl 2-[[(5R,5aR,6S,6aR,10aS)-9-carbamoyl-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is ONQMAIDRGXNXOX-MMUYYYFWSA-N. The full InChI is InChI=1S/C26H25N3O10S/c1-3-39-24(37)12-7-40-25(29-12)28-11-5-4-9-8(2)14-17(20(33)15(9)19(11)32)22(35)26(38)10(18(14)31)6-13(30)16(21(26)34)23(27)36/h4-5,7-8,10,14,16-18,31-32,38H,3,6H2,1-2H3,(H2,27,36)(H,28,29)/t8-,10+,14+,16?,17?,18+,26+/m0/s1.
What are the key properties of ethyl 2-[[(5R,5aR,6S,6aR,10aS)-9-carbamoyl-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[[(5R,5aR,6S,6aR,10aS)-9-carbamoyl-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 571.56 g/mol, XLogP of 0.24, 5 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(5R,5aR,6S,6aR,10aS)-9-carbamoyl-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 90858940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).