(4-oxo-1,2,3-benzotriazin-3-yl)methyl (3S,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

C21H17FN4O4S — CID 2482390

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl (3S,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESO=C(OCn1nnc2ccccc2c1=O)[C@H]1CS[C@]2(c3ccc(F)cc3)CCC(=O)N12
InChIInChI=1S/C21H17FN4O4S/c22-14-7-5-13(6-8-14)21-10-9-18(27)26(21)17(11-31-21)20(29)30-12-25-19(28)15-3-1-2-4-16(15)23-24-25/h1-8,17H,9-12H2/t17-,21+/m1/s1
InChIKeyHABPQXWOQSAPIF-UTKZUKDTSA-N
MW440.46 g/mol
LogP2.02
Rot. Bonds4

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl (3S,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl (3S,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 2482390) has the molecular formula C21H17FN4O4S and a molecular weight of 440.46 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl (3S,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl (3S,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID2482390
Molecular FormulaC21H17FN4O4S
Molecular Weight440.46 g/mol
Exact Mass440.10
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl (3S,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESO=C(OCn1nnc2ccccc2c1=O)[C@H]1CS[C@]2(c3ccc(F)cc3)CCC(=O)N12
InChIInChI=1S/C21H17FN4O4S/c22-14-7-5-13(6-8-14)21-10-9-18(27)26(21)17(11-31-21)20(29)30-12-25-19(28)15-3-1-2-4-16(15)23-24-25/h1-8,17H,9-12H2/t17-,21+/m1/s1
InChIKeyHABPQXWOQSAPIF-UTKZUKDTSA-N
XLogP2.02
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 4876262
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (3S,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 2496023
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (3S,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 2484780
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(4-fluorophenyl)prop-2-enoate
CID 4023290
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (3S,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7978869
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (3R,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 2576803
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 4855945
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (3R,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 2539663
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate
CID 8536451
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 7954315
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7978921

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (3S,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (3S,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 2482390) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl (3S,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl (3S,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl (3S,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is O=C(OCn1nnc2ccccc2c1=O)[C@H]1CS[C@]2(c3ccc(F)cc3)CCC(=O)N12.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (3S,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is HABPQXWOQSAPIF-UTKZUKDTSA-N. The full InChI is InChI=1S/C21H17FN4O4S/c22-14-7-5-13(6-8-14)21-10-9-18(27)26(21)17(11-31-21)20(29)30-12-25-19(28)15-3-1-2-4-16(15)23-24-25/h1-8,17H,9-12H2/t17-,21+/m1/s1.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (3S,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (3S,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 440.46 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl (3S,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 2482390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).