(3S,4R)-2,2-dimethyl-4-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]-6-(trifluoromethoxy)-3,4-dihydrochromen-3-ol

C15H17F3N4O5S — CID 135415864

IUPAC(3S,4R)-2,2-dimethyl-4-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]-6-(trifluoromethoxy)-3,4-dihydrochromen-3-ol
SMILESC/N=C1\NS(=O)(=O)N\C1=N/[C@@H]1c2cc(OC(F)(F)F)ccc2OC(C)(C)[C@H]1O
InChIInChI=1S/C15H17F3N4O5S/c1-14(2)11(23)10(20-13-12(19-3)21-28(24,25)22-13)8-6-7(26-15(16,17)18)4-5-9(8)27-14/h4-6,10-11,23H,1-3H3,(H,19,21)(H,20,22)/t10-,11+/m1/s1
InChIKeyWWUJLTVPGJZXRT-MNOVXSKESA-N
MW422.39 g/mol
LogP1.02
Rot. Bonds2

About (3S,4R)-2,2-dimethyl-4-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]-6-(trifluoromethoxy)-3,4-dihydrochromen-3-ol

(3S,4R)-2,2-dimethyl-4-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]-6-(trifluoromethoxy)-3,4-dihydrochromen-3-ol (PubChem CID 135415864) has the molecular formula C15H17F3N4O5S and a molecular weight of 422.39 g/mol. Its IUPAC name is (3S,4R)-2,2-dimethyl-4-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]-6-(trifluoromethoxy)-3,4-dihydrochromen-3-ol.

Molecular Properties

Compound Name(3S,4R)-2,2-dimethyl-4-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]-6-(trifluoromethoxy)-3,4-dihydrochromen-3-ol
PubChem CID135415864
Molecular FormulaC15H17F3N4O5S
Molecular Weight422.39 g/mol
Exact Mass422.09
IUPAC Name(3S,4R)-2,2-dimethyl-4-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]-6-(trifluoromethoxy)-3,4-dihydrochromen-3-ol
SMILESC/N=C1\NS(=O)(=O)N\C1=N/[C@@H]1c2cc(OC(F)(F)F)ccc2OC(C)(C)[C@H]1O
InChIInChI=1S/C15H17F3N4O5S/c1-14(2)11(23)10(20-13-12(19-3)21-28(24,25)22-13)8-6-7(26-15(16,17)18)4-5-9(8)27-14/h4-6,10-11,23H,1-3H3,(H,19,21)(H,20,22)/t10-,11+/m1/s1
InChIKeyWWUJLTVPGJZXRT-MNOVXSKESA-N
XLogP1.02
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3S,4R)-2,2-dimethyl-4-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]-6-(trifluoromethoxy)-3,4-dihydrochromen-3-ol with MolForge

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Related Compounds

2,2-dimethyl-6-(trifluoromethoxy)-1a,7b-dihydrooxireno[2,3-c]chromene
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CID 19824178
2-[3-hydroxy-2,2-dimethyl-6-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-1H-pyrrolo[3,4-c]pyridin-3-one
CID 19789881
2-ethyl-2-methyl-6-(trifluoromethoxy)-3H-1,3-benzoxazin-4-one
CID 90912970
(3S,4R)-2,2-dimethyl-6-(trifluoromethyl)-3,4-dihydrochromene-3,4-diol
CID 135066512
N-[(3S,4S)-3-hydroxy-2,2-dimethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydrochromen-4-yl]-N-methylmethanesulfonamide
CID 162546193
6-(trifluoromethoxy)-2,7b-dihydro-1H-cyclopropa[c]chromene-1a-carboxylic acid
CID 143212851
2,2-dimethyl-7-(trifluoromethoxy)-3,4-dihydrochromen-4-amine
CID 68595948
1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoroethoxy)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 18645896
(1aS,7bS)-6-methoxy-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromene
CID 13222925
9-[2-hydroxy-5-(trifluoromethoxy)phenyl]-7,7-dimethyl-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one
CID 18187082
(2R)-6-(trifluoromethoxy)-2-(trifluoromethyl)-2,7b-dihydro-1H-cyclopropa[c]chromene-1a-carboxylic acid
CID 11515670

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-2,2-dimethyl-4-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]-6-(trifluoromethoxy)-3,4-dihydrochromen-3-ol?
The IUPAC name of (3S,4R)-2,2-dimethyl-4-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]-6-(trifluoromethoxy)-3,4-dihydrochromen-3-ol (CID 135415864) is (3S,4R)-2,2-dimethyl-4-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]-6-(trifluoromethoxy)-3,4-dihydrochromen-3-ol.
What is the SMILES notation for (3S,4R)-2,2-dimethyl-4-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]-6-(trifluoromethoxy)-3,4-dihydrochromen-3-ol?
The canonical SMILES for (3S,4R)-2,2-dimethyl-4-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]-6-(trifluoromethoxy)-3,4-dihydrochromen-3-ol is C/N=C1\NS(=O)(=O)N\C1=N/[C@@H]1c2cc(OC(F)(F)F)ccc2OC(C)(C)[C@H]1O.
What is the InChIKey of (3S,4R)-2,2-dimethyl-4-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]-6-(trifluoromethoxy)-3,4-dihydrochromen-3-ol?
The InChIKey is WWUJLTVPGJZXRT-MNOVXSKESA-N. The full InChI is InChI=1S/C15H17F3N4O5S/c1-14(2)11(23)10(20-13-12(19-3)21-28(24,25)22-13)8-6-7(26-15(16,17)18)4-5-9(8)27-14/h4-6,10-11,23H,1-3H3,(H,19,21)(H,20,22)/t10-,11+/m1/s1.
What are the key properties of (3S,4R)-2,2-dimethyl-4-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]-6-(trifluoromethoxy)-3,4-dihydrochromen-3-ol?
(3S,4R)-2,2-dimethyl-4-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]-6-(trifluoromethoxy)-3,4-dihydrochromen-3-ol has a molecular weight of 422.39 g/mol, XLogP of 1.02, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-2,2-dimethyl-4-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]-6-(trifluoromethoxy)-3,4-dihydrochromen-3-ol is sourced from PubChem (CID 135415864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).