(5Z)-7-bromo-4-chloro-5-ethylidene-2-ethylsulfanyl-8-methyl-N-propan-2-ylquinazolin-6-imine

C16H19BrClN3S — CID 172596027

IUPAC(5Z)-7-bromo-4-chloro-5-ethylidene-2-ethylsulfanyl-8-methyl-N-propan-2-ylquinazolin-6-imine
SMILESC/C=C1C(=N\C(C)C)\C(Br)=C(C)c2nc(SCC)nc(Cl)c2\1
InChIInChI=1S/C16H19BrClN3S/c1-6-10-11-13(20-16(22-7-2)21-15(11)18)9(5)12(17)14(10)19-8(3)4/h6,8H,7H2,1-5H3/b10-6-,19-14-
InChIKeyNXULXPNYVBJGCD-IKEDHZNGSA-N
MW400.77 g/mol
LogP5.63
Rot. Bonds3

About (5Z)-7-bromo-4-chloro-5-ethylidene-2-ethylsulfanyl-8-methyl-N-propan-2-ylquinazolin-6-imine

(5Z)-7-bromo-4-chloro-5-ethylidene-2-ethylsulfanyl-8-methyl-N-propan-2-ylquinazolin-6-imine (PubChem CID 172596027) has the molecular formula C16H19BrClN3S and a molecular weight of 400.77 g/mol. Its IUPAC name is (5Z)-7-bromo-4-chloro-5-ethylidene-2-ethylsulfanyl-8-methyl-N-propan-2-ylquinazolin-6-imine.

Molecular Properties

Compound Name(5Z)-7-bromo-4-chloro-5-ethylidene-2-ethylsulfanyl-8-methyl-N-propan-2-ylquinazolin-6-imine
PubChem CID172596027
Molecular FormulaC16H19BrClN3S
Molecular Weight400.77 g/mol
Exact Mass399.02
IUPAC Name(5Z)-7-bromo-4-chloro-5-ethylidene-2-ethylsulfanyl-8-methyl-N-propan-2-ylquinazolin-6-imine
SMILESC/C=C1C(=N\C(C)C)\C(Br)=C(C)c2nc(SCC)nc(Cl)c2\1
InChIInChI=1S/C16H19BrClN3S/c1-6-10-11-13(20-16(22-7-2)21-15(11)18)9(5)12(17)14(10)19-8(3)4/h6,8H,7H2,1-5H3/b10-6-,19-14-
InChIKeyNXULXPNYVBJGCD-IKEDHZNGSA-N
XLogP5.63
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.77
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5Z)-7-bromo-4-chloro-5-ethylidene-2-ethylsulfanyl-8-methyl-N-propan-2-ylquinazolin-6-imine with MolForge

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Related Compounds

(5Z)-7-bromo-N-butan-2-yl-2,4-dichloro-5-ethylidenequinazolin-6-imine
CID 172596050
(6-Bromo-1-chloro-3-ethylsulfanyl-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-5-yl)phosphane;ethane
CID 172596082
(5Z)-7-bromo-4-chloro-N-ethyl-5-ethylidene-6-iminoquinazolin-2-amine;2-methylpropane
CID 172596090
(5Z)-7-bromo-2,4-dichloro-N-(1-cyclopropylpropyl)-5-ethylidenequinazolin-6-imine;molecular hydrogen
CID 172596126
(5Z)-7-bromo-N-butan-2-yl-4-chloro-5-ethylidene-2-ethylsulfanyl-8-methylquinazolin-6-imine
CID 172596167
(5Z)-7-bromo-N-butan-2-yl-4-chloro-5-ethylidene-2-ethylsulfanylquinazolin-6-imine
CID 172596225
6-Bromo-1,3-dichloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazoline;ethane
CID 172596247
6-Bromo-1,3-dichloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazoline
CID 172596248
(5Z)-7-bromo-N-butan-2-yl-4-chloro-2-[ethyl-bis(sulfanyl)-lambda4-sulfanyl]-5-ethylidene-8-methylquinazolin-6-imine
CID 172596258
(5Z)-7-bromo-N-butan-2-yl-2,4-dichloro-5-ethylidene-8-methylquinazolin-6-imine
CID 172596270
(5Z)-7-bromo-N-butan-2-yl-4-chloro-2-[ethyl-bis(sulfanyl)-lambda4-sulfanyl]-5-ethylidenequinazolin-6-imine
CID 172596365
(6-Bromo-1-chloro-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-3-yl)-ethyl-bis(sulfanyl)-lambda4-sulfane
CID 172596440

Frequently Asked Questions

What is the IUPAC name of (5Z)-7-bromo-4-chloro-5-ethylidene-2-ethylsulfanyl-8-methyl-N-propan-2-ylquinazolin-6-imine?
The IUPAC name of (5Z)-7-bromo-4-chloro-5-ethylidene-2-ethylsulfanyl-8-methyl-N-propan-2-ylquinazolin-6-imine (CID 172596027) is (5Z)-7-bromo-4-chloro-5-ethylidene-2-ethylsulfanyl-8-methyl-N-propan-2-ylquinazolin-6-imine.
What is the SMILES notation for (5Z)-7-bromo-4-chloro-5-ethylidene-2-ethylsulfanyl-8-methyl-N-propan-2-ylquinazolin-6-imine?
The canonical SMILES for (5Z)-7-bromo-4-chloro-5-ethylidene-2-ethylsulfanyl-8-methyl-N-propan-2-ylquinazolin-6-imine is C/C=C1C(=N\C(C)C)\C(Br)=C(C)c2nc(SCC)nc(Cl)c2\1.
What is the InChIKey of (5Z)-7-bromo-4-chloro-5-ethylidene-2-ethylsulfanyl-8-methyl-N-propan-2-ylquinazolin-6-imine?
The InChIKey is NXULXPNYVBJGCD-IKEDHZNGSA-N. The full InChI is InChI=1S/C16H19BrClN3S/c1-6-10-11-13(20-16(22-7-2)21-15(11)18)9(5)12(17)14(10)19-8(3)4/h6,8H,7H2,1-5H3/b10-6-,19-14-.
What are the key properties of (5Z)-7-bromo-4-chloro-5-ethylidene-2-ethylsulfanyl-8-methyl-N-propan-2-ylquinazolin-6-imine?
(5Z)-7-bromo-4-chloro-5-ethylidene-2-ethylsulfanyl-8-methyl-N-propan-2-ylquinazolin-6-imine has a molecular weight of 400.77 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-7-bromo-4-chloro-5-ethylidene-2-ethylsulfanyl-8-methyl-N-propan-2-ylquinazolin-6-imine is sourced from PubChem (CID 172596027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).