[3-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-methylsulfonyl-3,4-dihydrochromen-4-yl]-1,3-thiazolidin-2-ylidene]cyanamide

C16H19N3O4S2 — CID 86745665

IUPAC[3-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-methylsulfonyl-3,4-dihydrochromen-4-yl]-1,3-thiazolidin-2-ylidene]cyanamide
SMILESCC1(C)Oc2ccc(S(C)(=O)=O)cc2[C@@H](N2CCS/C2=N\C#N)[C@@H]1O
InChIInChI=1S/C16H19N3O4S2/c1-16(2)14(20)13(19-6-7-24-15(19)18-9-17)11-8-10(25(3,21)22)4-5-12(11)23-16/h4-5,8,13-14,20H,6-7H2,1-3H3/b18-15-/t13-,14+/m1/s1
InChIKeySZHBYFJNTPFWCR-NWNZURPUSA-N
MW381.48 g/mol
LogP1.55
Rot. Bonds2

About [3-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-methylsulfonyl-3,4-dihydrochromen-4-yl]-1,3-thiazolidin-2-ylidene]cyanamide

[3-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-methylsulfonyl-3,4-dihydrochromen-4-yl]-1,3-thiazolidin-2-ylidene]cyanamide (PubChem CID 86745665) has the molecular formula C16H19N3O4S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is [3-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-methylsulfonyl-3,4-dihydrochromen-4-yl]-1,3-thiazolidin-2-ylidene]cyanamide.

Molecular Properties

Compound Name[3-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-methylsulfonyl-3,4-dihydrochromen-4-yl]-1,3-thiazolidin-2-ylidene]cyanamide
PubChem CID86745665
Molecular FormulaC16H19N3O4S2
Molecular Weight381.48 g/mol
Exact Mass381.08
IUPAC Name[3-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-methylsulfonyl-3,4-dihydrochromen-4-yl]-1,3-thiazolidin-2-ylidene]cyanamide
SMILESCC1(C)Oc2ccc(S(C)(=O)=O)cc2[C@@H](N2CCS/C2=N\C#N)[C@@H]1O
InChIInChI=1S/C16H19N3O4S2/c1-16(2)14(20)13(19-6-7-24-15(19)18-9-17)11-8-10(25(3,21)22)4-5-12(11)23-16/h4-5,8,13-14,20H,6-7H2,1-3H3/b18-15-/t13-,14+/m1/s1
InChIKeySZHBYFJNTPFWCR-NWNZURPUSA-N
XLogP1.55
TPSA102.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-thiazolidin-2-ylidene]cyanamide
CID 15734829
(3S,4R)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2,2-dimethyl-6-methylsulfonyl-3,4-dihydrochromen-3-ol
CID 67792343
1-[3-hydroxy-2,2-dimethyl-6-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 18956388
1-[(3S,4R)-6-(difluoromethylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-propan-2-ylpiperazin-2-one
CID 67918412
[(3S,4R)-6-cyano-4-(2-cyanoimino-1,3-thiazolidin-3-yl)-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate
CID 18643516
1-[(3R,4S)-6-(2-chlorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 18656734
1-[(3R,4S)-6-(2-fluorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 18644411
3-hydroxy-2,2-dimethyl-4-[2-(nitromethylidene)imidazolidin-1-yl]-3,4-dihydrochromene-6-carbonitrile
CID 67698047
1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2-methylphenyl)sulfonyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 67820275
[1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoroacetyl)-3,4-dihydrochromen-4-yl]-2-pyridinylidene]cyanamide
CID 172797685
2-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one
CID 14748246
(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxopiperazin-1-yl)-3,4-dihydrochromene-6-carbonitrile;hydrochloride
CID 139667245

Frequently Asked Questions

What is the IUPAC name of [3-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-methylsulfonyl-3,4-dihydrochromen-4-yl]-1,3-thiazolidin-2-ylidene]cyanamide?
The IUPAC name of [3-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-methylsulfonyl-3,4-dihydrochromen-4-yl]-1,3-thiazolidin-2-ylidene]cyanamide (CID 86745665) is [3-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-methylsulfonyl-3,4-dihydrochromen-4-yl]-1,3-thiazolidin-2-ylidene]cyanamide.
What is the SMILES notation for [3-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-methylsulfonyl-3,4-dihydrochromen-4-yl]-1,3-thiazolidin-2-ylidene]cyanamide?
The canonical SMILES for [3-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-methylsulfonyl-3,4-dihydrochromen-4-yl]-1,3-thiazolidin-2-ylidene]cyanamide is CC1(C)Oc2ccc(S(C)(=O)=O)cc2[C@@H](N2CCS/C2=N\C#N)[C@@H]1O.
What is the InChIKey of [3-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-methylsulfonyl-3,4-dihydrochromen-4-yl]-1,3-thiazolidin-2-ylidene]cyanamide?
The InChIKey is SZHBYFJNTPFWCR-NWNZURPUSA-N. The full InChI is InChI=1S/C16H19N3O4S2/c1-16(2)14(20)13(19-6-7-24-15(19)18-9-17)11-8-10(25(3,21)22)4-5-12(11)23-16/h4-5,8,13-14,20H,6-7H2,1-3H3/b18-15-/t13-,14+/m1/s1.
What are the key properties of [3-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-methylsulfonyl-3,4-dihydrochromen-4-yl]-1,3-thiazolidin-2-ylidene]cyanamide?
[3-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-methylsulfonyl-3,4-dihydrochromen-4-yl]-1,3-thiazolidin-2-ylidene]cyanamide has a molecular weight of 381.48 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-methylsulfonyl-3,4-dihydrochromen-4-yl]-1,3-thiazolidin-2-ylidene]cyanamide is sourced from PubChem (CID 86745665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).