(5S,6R,7S)-2-oxo-7-[4-(trifluoromethyl)phenyl]-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxamide

C15H12F3N3O3S2 — CID 99050496

IUPAC(5S,6R,7S)-2-oxo-7-[4-(trifluoromethyl)phenyl]-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxamide
SMILESNC(=O)[C@H]1[C@@H](c2ccc(C(F)(F)F)cc2)c2sc(=O)[nH]c2S[C@@H]1C(N)=O
InChIInChI=1S/C15H12F3N3O3S2/c16-15(17,18)6-3-1-5(2-4-6)7-8(11(19)22)9(12(20)23)25-13-10(7)26-14(24)21-13/h1-4,7-9H,(H2,19,22)(H2,20,23)(H,21,24)/t7-,8+,9+/m1/s1
InChIKeyMMUPTPZBDNUGPH-VGMNWLOBSA-N
MW403.41 g/mol
LogP1.65
Rot. Bonds3

About (5S,6R,7S)-2-oxo-7-[4-(trifluoromethyl)phenyl]-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxamide

(5S,6R,7S)-2-oxo-7-[4-(trifluoromethyl)phenyl]-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxamide (PubChem CID 99050496) has the molecular formula C15H12F3N3O3S2 and a molecular weight of 403.41 g/mol. Its IUPAC name is (5S,6R,7S)-2-oxo-7-[4-(trifluoromethyl)phenyl]-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxamide.

Molecular Properties

Compound Name(5S,6R,7S)-2-oxo-7-[4-(trifluoromethyl)phenyl]-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxamide
PubChem CID99050496
Molecular FormulaC15H12F3N3O3S2
Molecular Weight403.41 g/mol
Exact Mass403.03
IUPAC Name(5S,6R,7S)-2-oxo-7-[4-(trifluoromethyl)phenyl]-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxamide
SMILESNC(=O)[C@H]1[C@@H](c2ccc(C(F)(F)F)cc2)c2sc(=O)[nH]c2S[C@@H]1C(N)=O
InChIInChI=1S/C15H12F3N3O3S2/c16-15(17,18)6-3-1-5(2-4-6)7-8(11(19)22)9(12(20)23)25-13-10(7)26-14(24)21-13/h1-4,7-9H,(H2,19,22)(H2,20,23)(H,21,24)/t7-,8+,9+/m1/s1
InChIKeyMMUPTPZBDNUGPH-VGMNWLOBSA-N
XLogP1.65
TPSA119.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(5,6-dicarbamoyl-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazol-7-yl)benzoate
CID 75465176
(1R,2S,9R,10R,11R)-9-[4-(trifluoromethyl)phenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 98186063
5-(3,4-dimethoxyphenyl)-7-(4-methylphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid
CID 75465178
(6S,7S)-7-(4-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxamide
CID 940456
8-(4-fluorophenyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43850088
(8S)-11-(4-bromophenyl)-8-(4-tert-butylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 78578603
(1S,8S,9S)-8-(4-methylphenyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 51579009
3-[(1R,2S,9R,10R,11R,12R,16S)-9-(4-tert-butylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid
CID 98152040
methyl 2-[9-(4-tert-butylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate
CID 18861720
(1R,2S,9R,10R,11R,12R,16S)-9-(4-hydroxyphenyl)-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 98308463
(1R,2S,9S,10R,11R,12R,16S)-9-(4-tert-butylphenyl)-14-(4-fluorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 98152037
7-(4-methoxyphenyl)-2-oxo-6-(5,6,7,8-tetrahydronaphthalene-1-carbonyl)-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5-carboxylate
CID 4193109

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-2-oxo-7-[4-(trifluoromethyl)phenyl]-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxamide?
The IUPAC name of (5S,6R,7S)-2-oxo-7-[4-(trifluoromethyl)phenyl]-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxamide (CID 99050496) is (5S,6R,7S)-2-oxo-7-[4-(trifluoromethyl)phenyl]-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxamide.
What is the SMILES notation for (5S,6R,7S)-2-oxo-7-[4-(trifluoromethyl)phenyl]-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxamide?
The canonical SMILES for (5S,6R,7S)-2-oxo-7-[4-(trifluoromethyl)phenyl]-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxamide is NC(=O)[C@H]1[C@@H](c2ccc(C(F)(F)F)cc2)c2sc(=O)[nH]c2S[C@@H]1C(N)=O.
What is the InChIKey of (5S,6R,7S)-2-oxo-7-[4-(trifluoromethyl)phenyl]-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxamide?
The InChIKey is MMUPTPZBDNUGPH-VGMNWLOBSA-N. The full InChI is InChI=1S/C15H12F3N3O3S2/c16-15(17,18)6-3-1-5(2-4-6)7-8(11(19)22)9(12(20)23)25-13-10(7)26-14(24)21-13/h1-4,7-9H,(H2,19,22)(H2,20,23)(H,21,24)/t7-,8+,9+/m1/s1.
What are the key properties of (5S,6R,7S)-2-oxo-7-[4-(trifluoromethyl)phenyl]-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxamide?
(5S,6R,7S)-2-oxo-7-[4-(trifluoromethyl)phenyl]-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxamide has a molecular weight of 403.41 g/mol, XLogP of 1.65, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7S)-2-oxo-7-[4-(trifluoromethyl)phenyl]-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxamide is sourced from PubChem (CID 99050496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).