(Z)-3-hexyl-N-(1,3-thiazol-2-yl)isochromen-1-imine

C18H20N2OS — CID 177435599

IUPAC(Z)-3-hexyl-N-(1,3-thiazol-2-yl)isochromen-1-imine
SMILESCCCCCCc1cc2ccccc2/c(=N/c2nccs2)o1
InChIInChI=1S/C18H20N2OS/c1-2-3-4-5-9-15-13-14-8-6-7-10-16(14)17(21-15)20-18-19-11-12-22-18/h6-8,10-13H,2-5,9H2,1H3/b20-17-
InChIKeySVQCDNUPWYZYHN-JZJYNLBNSA-N
MW312.44 g/mol
LogP5.24
Rot. Bonds6

About (Z)-3-hexyl-N-(1,3-thiazol-2-yl)isochromen-1-imine

(Z)-3-hexyl-N-(1,3-thiazol-2-yl)isochromen-1-imine (PubChem CID 177435599) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is (Z)-3-hexyl-N-(1,3-thiazol-2-yl)isochromen-1-imine.

Molecular Properties

Compound Name(Z)-3-hexyl-N-(1,3-thiazol-2-yl)isochromen-1-imine
PubChem CID177435599
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name(Z)-3-hexyl-N-(1,3-thiazol-2-yl)isochromen-1-imine
SMILESCCCCCCc1cc2ccccc2/c(=N/c2nccs2)o1
InChIInChI=1S/C18H20N2OS/c1-2-3-4-5-9-15-13-14-8-6-7-10-16(14)17(21-15)20-18-19-11-12-22-18/h6-8,10-13H,2-5,9H2,1H3/b20-17-
InChIKeySVQCDNUPWYZYHN-JZJYNLBNSA-N
XLogP5.24
TPSA38.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.44
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-hexyl-N-(1,3-thiazol-2-yl)isochromen-1-imine?
The IUPAC name of (Z)-3-hexyl-N-(1,3-thiazol-2-yl)isochromen-1-imine (CID 177435599) is (Z)-3-hexyl-N-(1,3-thiazol-2-yl)isochromen-1-imine.
What is the SMILES notation for (Z)-3-hexyl-N-(1,3-thiazol-2-yl)isochromen-1-imine?
The canonical SMILES for (Z)-3-hexyl-N-(1,3-thiazol-2-yl)isochromen-1-imine is CCCCCCc1cc2ccccc2/c(=N/c2nccs2)o1.
What is the InChIKey of (Z)-3-hexyl-N-(1,3-thiazol-2-yl)isochromen-1-imine?
The InChIKey is SVQCDNUPWYZYHN-JZJYNLBNSA-N. The full InChI is InChI=1S/C18H20N2OS/c1-2-3-4-5-9-15-13-14-8-6-7-10-16(14)17(21-15)20-18-19-11-12-22-18/h6-8,10-13H,2-5,9H2,1H3/b20-17-.
What are the key properties of (Z)-3-hexyl-N-(1,3-thiazol-2-yl)isochromen-1-imine?
(Z)-3-hexyl-N-(1,3-thiazol-2-yl)isochromen-1-imine has a molecular weight of 312.44 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-hexyl-N-(1,3-thiazol-2-yl)isochromen-1-imine is sourced from PubChem (CID 177435599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).