5-chloro-3-[(2S,3R,4R)-3-hydroxy-2-(methoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-benzoxazole-2-thione

C19H17ClN2O6S — CID 11224372

IUPAC5-chloro-3-[(2S,3R,4R)-3-hydroxy-2-(methoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-benzoxazole-2-thione
SMILESCOC[C@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](n2c(=S)oc3ccc(Cl)cc32)[C@H]1O
InChIInChI=1S/C19H17ClN2O6S/c1-19(9-26-2)17(23)16(12-8-11(22(24)25)4-6-14(12)28-19)21-13-7-10(20)3-5-15(13)27-18(21)29/h3-8,16-17,23H,9H2,1-2H3/t16-,17-,19+/m1/s1
InChIKeyKCWUMTLAIHTJSB-LMMKCTJWSA-N
MW436.87 g/mol
LogP4.27
Rot. Bonds4

About 5-chloro-3-[(2S,3R,4R)-3-hydroxy-2-(methoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-benzoxazole-2-thione

5-chloro-3-[(2S,3R,4R)-3-hydroxy-2-(methoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-benzoxazole-2-thione (PubChem CID 11224372) has the molecular formula C19H17ClN2O6S and a molecular weight of 436.87 g/mol. Its IUPAC name is 5-chloro-3-[(2S,3R,4R)-3-hydroxy-2-(methoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name5-chloro-3-[(2S,3R,4R)-3-hydroxy-2-(methoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-benzoxazole-2-thione
PubChem CID11224372
Molecular FormulaC19H17ClN2O6S
Molecular Weight436.87 g/mol
Exact Mass436.05
IUPAC Name5-chloro-3-[(2S,3R,4R)-3-hydroxy-2-(methoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-benzoxazole-2-thione
SMILESCOC[C@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](n2c(=S)oc3ccc(Cl)cc32)[C@H]1O
InChIInChI=1S/C19H17ClN2O6S/c1-19(9-26-2)17(23)16(12-8-11(22(24)25)4-6-14(12)28-19)21-13-7-10(20)3-5-15(13)27-18(21)29/h3-8,16-17,23H,9H2,1-2H3/t16-,17-,19+/m1/s1
InChIKeyKCWUMTLAIHTJSB-LMMKCTJWSA-N
XLogP4.27
TPSA99.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.87
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(2S,3R,4R)-3-hydroxy-2-(methoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-benzoxazole-2-thione?
The IUPAC name of 5-chloro-3-[(2S,3R,4R)-3-hydroxy-2-(methoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-benzoxazole-2-thione (CID 11224372) is 5-chloro-3-[(2S,3R,4R)-3-hydroxy-2-(methoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-benzoxazole-2-thione.
What is the SMILES notation for 5-chloro-3-[(2S,3R,4R)-3-hydroxy-2-(methoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-benzoxazole-2-thione?
The canonical SMILES for 5-chloro-3-[(2S,3R,4R)-3-hydroxy-2-(methoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-benzoxazole-2-thione is COC[C@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](n2c(=S)oc3ccc(Cl)cc32)[C@H]1O.
What is the InChIKey of 5-chloro-3-[(2S,3R,4R)-3-hydroxy-2-(methoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-benzoxazole-2-thione?
The InChIKey is KCWUMTLAIHTJSB-LMMKCTJWSA-N. The full InChI is InChI=1S/C19H17ClN2O6S/c1-19(9-26-2)17(23)16(12-8-11(22(24)25)4-6-14(12)28-19)21-13-7-10(20)3-5-15(13)27-18(21)29/h3-8,16-17,23H,9H2,1-2H3/t16-,17-,19+/m1/s1.
What are the key properties of 5-chloro-3-[(2S,3R,4R)-3-hydroxy-2-(methoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-benzoxazole-2-thione?
5-chloro-3-[(2S,3R,4R)-3-hydroxy-2-(methoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-benzoxazole-2-thione has a molecular weight of 436.87 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(2S,3R,4R)-3-hydroxy-2-(methoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-benzoxazole-2-thione is sourced from PubChem (CID 11224372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).