3,5-bis[[2-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)-2-oxoethyl]sulfanyl]-1,2-thiazole-4-carbonitrile

C32H34N6O10S3 — CID 2776599

IUPAC3,5-bis[[2-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)-2-oxoethyl]sulfanyl]-1,2-thiazole-4-carbonitrile
SMILESCc1c(C(=O)CSc2nsc(SCC(=O)c3c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c3C)c2C#N)c(C)c([N+](=O)[O-])c(C(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C32H34N6O10S3/c1-14-21(15(2)26(36(43)44)23(31(5,6)7)25(14)35(41)42)19(39)12-49-29-18(11-33)30(51-34-29)50-13-20(40)22-16(3)27(37(45)46)24(32(8,9)10)28(17(22)4)38(47)48/h12-13H2,1-10H3
InChIKeyPXPHEDVVQOZVGW-UHFFFAOYSA-N
MW758.86 g/mol
LogP8.43
Rot. Bonds12

About 3,5-bis[[2-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)-2-oxoethyl]sulfanyl]-1,2-thiazole-4-carbonitrile

3,5-bis[[2-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)-2-oxoethyl]sulfanyl]-1,2-thiazole-4-carbonitrile (PubChem CID 2776599) has the molecular formula C32H34N6O10S3 and a molecular weight of 758.86 g/mol. Its IUPAC name is 3,5-bis[[2-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)-2-oxoethyl]sulfanyl]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3,5-bis[[2-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)-2-oxoethyl]sulfanyl]-1,2-thiazole-4-carbonitrile
PubChem CID2776599
Molecular FormulaC32H34N6O10S3
Molecular Weight758.86 g/mol
Exact Mass758.15
IUPAC Name3,5-bis[[2-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)-2-oxoethyl]sulfanyl]-1,2-thiazole-4-carbonitrile
SMILESCc1c(C(=O)CSc2nsc(SCC(=O)c3c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c3C)c2C#N)c(C)c([N+](=O)[O-])c(C(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C32H34N6O10S3/c1-14-21(15(2)26(36(43)44)23(31(5,6)7)25(14)35(41)42)19(39)12-49-29-18(11-33)30(51-34-29)50-13-20(40)22-16(3)27(37(45)46)24(32(8,9)10)28(17(22)4)38(47)48/h12-13H2,1-10H3
InChIKeyPXPHEDVVQOZVGW-UHFFFAOYSA-N
XLogP8.43
TPSA243.38 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.86
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'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 3,5-bis[[2-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)-2-oxoethyl]sulfanyl]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3,5-bis[[2-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)-2-oxoethyl]sulfanyl]-1,2-thiazole-4-carbonitrile (CID 2776599) is 3,5-bis[[2-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)-2-oxoethyl]sulfanyl]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3,5-bis[[2-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)-2-oxoethyl]sulfanyl]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3,5-bis[[2-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)-2-oxoethyl]sulfanyl]-1,2-thiazole-4-carbonitrile is Cc1c(C(=O)CSc2nsc(SCC(=O)c3c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c3C)c2C#N)c(C)c([N+](=O)[O-])c(C(C)(C)C)c1[N+](=O)[O-].
What is the InChIKey of 3,5-bis[[2-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)-2-oxoethyl]sulfanyl]-1,2-thiazole-4-carbonitrile?
The InChIKey is PXPHEDVVQOZVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O10S3/c1-14-21(15(2)26(36(43)44)23(31(5,6)7)25(14)35(41)42)19(39)12-49-29-18(11-33)30(51-34-29)50-13-20(40)22-16(3)27(37(45)46)24(32(8,9)10)28(17(22)4)38(47)48/h12-13H2,1-10H3.
What are the key properties of 3,5-bis[[2-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)-2-oxoethyl]sulfanyl]-1,2-thiazole-4-carbonitrile?
3,5-bis[[2-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)-2-oxoethyl]sulfanyl]-1,2-thiazole-4-carbonitrile has a molecular weight of 758.86 g/mol, XLogP of 8.43, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[[2-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)-2-oxoethyl]sulfanyl]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 2776599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).