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

C15H16N4O4S — CID 15734829

IUPAC[3-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-thiazolidin-2-ylidene]cyanamide
SMILESCC1(C)Oc2ccc([N+](=O)[O-])cc2[C@H](N2CCS/C2=N\C#N)[C@H]1O
InChIInChI=1S/C15H16N4O4S/c1-15(2)13(20)12(18-5-6-24-14(18)17-8-16)10-7-9(19(21)22)3-4-11(10)23-15/h3-4,7,12-13,20H,5-6H2,1-2H3/b17-14-/t12-,13+/m0/s1
InChIKeyOUFQDGWJDFTYJD-LSWRPLHASA-N
MW348.38 g/mol
LogP2.05
Rot. Bonds2

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

[3-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-thiazolidin-2-ylidene]cyanamide (PubChem CID 15734829) has the molecular formula C15H16N4O4S and a molecular weight of 348.38 g/mol. Its IUPAC name is [3-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-thiazolidin-2-ylidene]cyanamide.

Molecular Properties

Compound Name[3-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-thiazolidin-2-ylidene]cyanamide
PubChem CID15734829
Molecular FormulaC15H16N4O4S
Molecular Weight348.38 g/mol
Exact Mass348.09
IUPAC Name[3-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-thiazolidin-2-ylidene]cyanamide
SMILESCC1(C)Oc2ccc([N+](=O)[O-])cc2[C@H](N2CCS/C2=N\C#N)[C@H]1O
InChIInChI=1S/C15H16N4O4S/c1-15(2)13(20)12(18-5-6-24-14(18)17-8-16)10-7-9(19(21)22)3-4-11(10)23-15/h3-4,7,12-13,20H,5-6H2,1-2H3/b17-14-/t12-,13+/m0/s1
InChIKeyOUFQDGWJDFTYJD-LSWRPLHASA-N
XLogP2.05
TPSA111.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.05
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-thiazolidin-2-ylidene]cyanamide?
The IUPAC name of [3-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-thiazolidin-2-ylidene]cyanamide (CID 15734829) is [3-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-thiazolidin-2-ylidene]cyanamide.
What is the SMILES notation for [3-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-thiazolidin-2-ylidene]cyanamide?
The canonical SMILES for [3-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-thiazolidin-2-ylidene]cyanamide is CC1(C)Oc2ccc([N+](=O)[O-])cc2[C@H](N2CCS/C2=N\C#N)[C@H]1O.
What is the InChIKey of [3-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-thiazolidin-2-ylidene]cyanamide?
The InChIKey is OUFQDGWJDFTYJD-LSWRPLHASA-N. The full InChI is InChI=1S/C15H16N4O4S/c1-15(2)13(20)12(18-5-6-24-14(18)17-8-16)10-7-9(19(21)22)3-4-11(10)23-15/h3-4,7,12-13,20H,5-6H2,1-2H3/b17-14-/t12-,13+/m0/s1.
What are the key properties of [3-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-thiazolidin-2-ylidene]cyanamide?
[3-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-thiazolidin-2-ylidene]cyanamide has a molecular weight of 348.38 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-thiazolidin-2-ylidene]cyanamide is sourced from PubChem (CID 15734829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).