tert-butyl-[[3-chloro-4-[(3-methoxycarbonyl-2-pyridinyl)sulfanyl]phenyl]methylideneamino]-oxidosulfanium

C18H19ClN2O3S2 — CID 175543556

IUPACtert-butyl-[[3-chloro-4-[(3-methoxycarbonyl-2-pyridinyl)sulfanyl]phenyl]methylideneamino]-oxidosulfanium
SMILESCOC(=O)c1cccnc1Sc1ccc(C=N[S+]([O-])C(C)(C)C)cc1Cl
InChIInChI=1S/C18H19ClN2O3S2/c1-18(2,3)26(23)21-11-12-7-8-15(14(19)10-12)25-16-13(17(22)24-4)6-5-9-20-16/h5-11H,1-4H3
InChIKeyRTFAOIBVZPJGIJ-UHFFFAOYSA-N
MW410.95 g/mol
LogP4.55
Rot. Bonds5

About tert-butyl-[[3-chloro-4-[(3-methoxycarbonyl-2-pyridinyl)sulfanyl]phenyl]methylideneamino]-oxidosulfanium

tert-butyl-[[3-chloro-4-[(3-methoxycarbonyl-2-pyridinyl)sulfanyl]phenyl]methylideneamino]-oxidosulfanium (PubChem CID 175543556) has the molecular formula C18H19ClN2O3S2 and a molecular weight of 410.95 g/mol. Its IUPAC name is tert-butyl-[[3-chloro-4-[(3-methoxycarbonyl-2-pyridinyl)sulfanyl]phenyl]methylideneamino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[3-chloro-4-[(3-methoxycarbonyl-2-pyridinyl)sulfanyl]phenyl]methylideneamino]-oxidosulfanium
PubChem CID175543556
Molecular FormulaC18H19ClN2O3S2
Molecular Weight410.95 g/mol
Exact Mass410.05
IUPAC Nametert-butyl-[[3-chloro-4-[(3-methoxycarbonyl-2-pyridinyl)sulfanyl]phenyl]methylideneamino]-oxidosulfanium
SMILESCOC(=O)c1cccnc1Sc1ccc(C=N[S+]([O-])C(C)(C)C)cc1Cl
InChIInChI=1S/C18H19ClN2O3S2/c1-18(2,3)26(23)21-11-12-7-8-15(14(19)10-12)25-16-13(17(22)24-4)6-5-9-20-16/h5-11H,1-4H3
InChIKeyRTFAOIBVZPJGIJ-UHFFFAOYSA-N
XLogP4.55
TPSA74.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[3-chloro-4-[(3-methoxycarbonyl-2-pyridinyl)sulfanyl]phenyl]methylideneamino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[3-chloro-4-[(3-methoxycarbonyl-2-pyridinyl)sulfanyl]phenyl]methylideneamino]-oxidosulfanium (CID 175543556) is tert-butyl-[[3-chloro-4-[(3-methoxycarbonyl-2-pyridinyl)sulfanyl]phenyl]methylideneamino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[3-chloro-4-[(3-methoxycarbonyl-2-pyridinyl)sulfanyl]phenyl]methylideneamino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[3-chloro-4-[(3-methoxycarbonyl-2-pyridinyl)sulfanyl]phenyl]methylideneamino]-oxidosulfanium is COC(=O)c1cccnc1Sc1ccc(C=N[S+]([O-])C(C)(C)C)cc1Cl.
What is the InChIKey of tert-butyl-[[3-chloro-4-[(3-methoxycarbonyl-2-pyridinyl)sulfanyl]phenyl]methylideneamino]-oxidosulfanium?
The InChIKey is RTFAOIBVZPJGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3S2/c1-18(2,3)26(23)21-11-12-7-8-15(14(19)10-12)25-16-13(17(22)24-4)6-5-9-20-16/h5-11H,1-4H3.
What are the key properties of tert-butyl-[[3-chloro-4-[(3-methoxycarbonyl-2-pyridinyl)sulfanyl]phenyl]methylideneamino]-oxidosulfanium?
tert-butyl-[[3-chloro-4-[(3-methoxycarbonyl-2-pyridinyl)sulfanyl]phenyl]methylideneamino]-oxidosulfanium has a molecular weight of 410.95 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[3-chloro-4-[(3-methoxycarbonyl-2-pyridinyl)sulfanyl]phenyl]methylideneamino]-oxidosulfanium is sourced from PubChem (CID 175543556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).