3-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one

C16H10ClN3O3S — CID 9031952

IUPAC3-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1/N=C\c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C16H10ClN3O3S/c17-11-5-9(6-13-14(11)23-8-22-13)7-18-20-15(21)10-3-1-2-4-12(10)19-16(20)24/h1-7H,8H2,(H,19,24)/b18-7-
InChIKeyRAEGJTDCAFVPDS-WSVATBPTSA-N
MW359.79 g/mol
LogP3.32
Rot. Bonds2

About 3-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one

3-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 9031952) has the molecular formula C16H10ClN3O3S and a molecular weight of 359.79 g/mol. Its IUPAC name is 3-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID9031952
Molecular FormulaC16H10ClN3O3S
Molecular Weight359.79 g/mol
Exact Mass359.01
IUPAC Name3-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1/N=C\c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C16H10ClN3O3S/c17-11-5-9(6-13-14(11)23-8-22-13)7-18-20-15(21)10-3-1-2-4-12(10)19-16(20)24/h1-7H,8H2,(H,19,24)/b18-7-
InChIKeyRAEGJTDCAFVPDS-WSVATBPTSA-N
XLogP3.32
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.79
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one (CID 9031952) is 3-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2ccccc2[nH]c(=S)n1/N=C\c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 3-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is RAEGJTDCAFVPDS-WSVATBPTSA-N. The full InChI is InChI=1S/C16H10ClN3O3S/c17-11-5-9(6-13-14(11)23-8-22-13)7-18-20-15(21)10-3-1-2-4-12(10)19-16(20)24/h1-7H,8H2,(H,19,24)/b18-7-.
What are the key properties of 3-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one?
3-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 359.79 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 9031952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).